GENERAL INFO

Title: Monoterpenes-01-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193101
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.715011404 Eh
Zero-point correction 0.235238 Eh
Thermal correction to Energy 0.245326 Eh
Thermal correction to Enthalpy 0.246270 Eh
Thermal correction to Gibbs Free Energy 0.201140 Eh
Sum of electronic and zero-point Energies -390.479804 Eh
Sum of electronic and thermal Energies -390.469715 Eh
Sum of electronic and thermal Enthalpies -390.468771 Eh
Sum of electronic and thermal Free Energies -390.513901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 0.0964 0.1451 0.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2574 -62.2811 -63.4393 -0.1318 -0.0788 0.5467

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Energies

Energy Value Units
SCF Done: -390.715041289 Eh
Zero-point correction 0.235238 Eh
Thermal correction to Energy 0.245326 Eh
Thermal correction to Enthalpy 0.246270 Eh
Thermal correction to Gibbs Free Energy 0.201140 Eh
Sum of electronic and zero-point Energies -390.479804 Eh
Sum of electronic and thermal Energies -390.469715 Eh
Sum of electronic and thermal Enthalpies -390.468771 Eh
Sum of electronic and thermal Free Energies -390.513901 Eh

alpha-alpha T2 = 0.5795673978e-01 E2 = -0.1646498860e+00
alpha-beta T2 = 0.3357972961e+00 E2 = -0.9818177570e+00
beta-beta T2 = 0.5795673978e-01 E2 = -0.1646498860e+00
ANorm 0.1204869609e+01
E2 -0.1311117529e+01
EUMP2 -0.38928775985193e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 0.0964 0.1451 0.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2574 -62.2811 -63.4393 -0.1318 -0.0788 0.5466

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Energies

Energy Value Units
SCF Done: -390.715041289 Eh

Energy Value Units
HF -387.9766423 Eh
MP2 -389.2877599 Eh
MP3 -389.3588419 Eh
MP4D -389.3922077 Eh
MP4DQ -389.3653708 Eh
MP4SDTQ -389.4294395 Eh
MP4SDQ -389.3768975 Eh
CCSD -389.3780995 Eh
CCSD(T) -389.4300827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 0.0821 0.1361 0.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0694 -63.2137 -64.7803 -0.0605 -0.1249 0.7476

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Energies

Energy Value Units
SCF Done: -387.981133779 Eh
Zero-point correction 0.235238 Eh
Thermal correction to Energy 0.245326 Eh
Thermal correction to Enthalpy 0.246270 Eh
Thermal correction to Gibbs Free Energy 0.201140 Eh
Sum of electronic and zero-point Energies -390.479804 Eh
Sum of electronic and thermal Energies -390.469715 Eh
Sum of electronic and thermal Enthalpies -390.468771 Eh
Sum of electronic and thermal Free Energies -390.513901 Eh

alpha-alpha T2 = 0.5957237158e-01 E2 = -0.1668984657e+00
alpha-beta T2 = 0.3408864497e+00 E2 = -0.9905210487e+00
beta-beta T2 = 0.5957237158e-01 E2 = -0.1668984657e+00
ANorm 0.1208317505e+01
E2 -0.1324317980e+01
EUMP2 -0.38930545175947e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 0.0964 0.1451 0.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2574 -62.2811 -63.4393 -0.1318 -0.0788 0.5467

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Energies

Energy Value Units
SCF Done: -387.976642323 Eh

alpha-alpha T2 = 0.5795673978e-01 E2 = -0.1646498860e+00
alpha-beta T2 = 0.3357972961e+00 E2 = -0.9818177570e+00
beta-beta T2 = 0.5795673978e-01 E2 = -0.1646498860e+00
ANorm 0.1204869609e+01
E2 -0.1311117529e+01
EUMP2 -0.38928775985193e+03
Energy Value Units
HF -387.9811338 Eh
MP2 -389.3054518 Eh
MP3 -389.375289 Eh
MP4D -389.4092214 Eh
MP4DQ -389.381595 Eh
MP4SDQ -389.3939988 Eh
MP4SDTQ -389.4487965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0856 0.0208 0.1668 0.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8865 -63.9339 -65.5767 -0.0189 -0.1708 0.8396

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Energies

Energy Value Units
SCF Done: -388.020983905 Eh

alpha-alpha T2 = 0.6671114494e-01 E2 = -0.1923136428e+00
alpha-beta T2 = 0.3891681432e+00 E2 = -0.1226041941e+01
beta-beta T2 = 0.6671114494e-01 E2 = -0.1923136428e+00
ANorm 0.1233932913e+01
E2 -0.1610669226e+01
EUMP2 -0.38963165313171e+03
Energy Value Units
HF -387.9766423 Eh
MP2 -389.2877599 Eh
MP3 -389.3588419 Eh
MP4D -389.3922077 Eh
MP4DQ -389.3653708 Eh
MP4SDTQ -389.4294395 Eh
MP4SDQ -389.3768975 Eh
CCSD -389.3780995 Eh
CCSD(T) -389.4300827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 0.0821 0.1361 0.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0694 -63.2137 -64.7803 -0.0605 -0.1249 0.7476

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Energies

Energy Value Units
SCF Done: -387.981133779 Eh

alpha-alpha T2 = 0.5957237158e-01 E2 = -0.1668984657e+00
alpha-beta T2 = 0.3408864497e+00 E2 = -0.9905210487e+00
beta-beta T2 = 0.5957237158e-01 E2 = -0.1668984657e+00
ANorm 0.1208317505e+01
E2 -0.1324317980e+01
EUMP2 -0.38930545175947e+03
Energy Value Units
HF -387.9811338 Eh
MP2 -389.3054518 Eh
MP3 -389.375289 Eh
MP4D -389.4092214 Eh
MP4DQ -389.381595 Eh
MP4SDQ -389.3939988 Eh
MP4SDTQ -389.4487965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0856 0.0208 0.1668 0.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8865 -63.9339 -65.5767 -0.0189 -0.1708 0.8396

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Energies

Energy Value Units
SCF Done: -388.020983905 Eh

alpha-alpha T2 = 0.6671114494e-01 E2 = -0.1923136428e+00
alpha-beta T2 = 0.3891681432e+00 E2 = -0.1226041941e+01
beta-beta T2 = 0.6671114494e-01 E2 = -0.1923136428e+00
ANorm 0.1233932913e+01
E2 -0.1610669226e+01
EUMP2 -0.38963165313169e+03
Energy Value Units
HF -388.0209839 Eh
MP2 -389.6316531 Eh
MP3 -389.7106514 Eh
MP4D -389.7484227 Eh
MP4DQ -389.70709 Eh
MP4SDQ -389.7182505 Eh
MP4SDTQ -389.7922311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1214 0.0922 0.1284 0.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7692 -62.8635 -64.2703 -0.0971 -0.0944 0.6947

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Energies

Energy Value Units
SCF Done: -388.095425001 Eh

alpha-alpha T2 = 0.7084488409e-01 E2 = -0.2220982777e+00
alpha-beta T2 = 0.4147135635e+00 E2 = -0.1683900980e+01
beta-beta T2 = 0.7084488409e-01 E2 = -0.2220982777e+00
ANorm 0.1247558949e+01
E2 -0.2128097535e+01
EUMP2 -0.39022352253681e+03
Energy Value Units
HF -388.095425 Eh
MP2 -390.2235225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0931 0.0417 0.1632 0.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3475 -63.4216 -65.0783 -0.0424 -0.1560 0.8323

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Energies

Energy Value Units
SCF Done: -388.125103477 Eh

Energy Value Units
HF -388.1251035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 0.0429 0.1613 0.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3566 -63.4178 -65.0563 -0.0625 -0.1589 0.8312

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Energies


Energy Value Units
HF -388.0209839 Eh
MP2 -389.6316531 Eh
MP3 -389.7106514 Eh
MP4D -389.7484227 Eh
MP4DQ -389.70709 Eh
MP4SDQ -389.7182505 Eh
MP4SDTQ -389.7922311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1214 0.0922 0.1284 0.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7692 -62.8635 -64.2703 -0.0971 -0.0944 0.6947

JOB |

Energies

Energy Value Units
SCF Done: -388.095425001 Eh

alpha-alpha T2 = 0.7084488409e-01 E2 = -0.2220982777e+00
alpha-beta T2 = 0.4147135635e+00 E2 = -0.1683900980e+01
beta-beta T2 = 0.7084488409e-01 E2 = -0.2220982777e+00
ANorm 0.1247558949e+01
E2 -0.2128097535e+01
EUMP2 -0.39022352253683e+03
Energy Value Units
HF -388.095425 Eh
MP2 -390.2235225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0931 0.0417 0.1632 0.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3475 -63.4216 -65.0783 -0.0424 -0.1560 0.8323

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Energies

Energy Value Units
SCF Done: -388.131015570 Eh

Energy Value Units
HF -388.1310156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0953 0.0414 0.1609 0.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3472 -63.4036 -65.0371 -0.0592 -0.1558 0.8269

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Energies

Energy Value Units
SCF Done: -388.131015570 Eh

Energy Value Units
HF -388.1310156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0953 0.0414 0.1609 0.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3472 -63.4036 -65.0371 -0.0592 -0.1558 0.8269

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