GENERAL INFO

Title: Monoterpenes-35-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193067
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 K
Pressure 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: -390.701503017 Eh
Zero-point correction 0.230556 Eh
Thermal correction to Energy 0.243250 Eh
Thermal correction to Enthalpy 0.244194 Eh
Thermal correction to Gibbs Free Energy 0.191671 Eh
Sum of electronic and zero-point Energies -390.470948 Eh
Sum of electronic and thermal Energies -390.458253 Eh
Sum of electronic and thermal Enthalpies -390.457309 Eh
Sum of electronic and thermal Free Energies -390.509832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3620 0.0676 0.0000 0.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8049 -60.3786 -65.4977 0.9945 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -390.701503017 Eh
Zero-point correction 0.230555 Eh
Thermal correction to Energy 0.243250 Eh
Thermal correction to Enthalpy 0.244194 Eh
Thermal correction to Gibbs Free Energy 0.191671 Eh
Sum of electronic and zero-point Energies -390.470948 Eh
Sum of electronic and thermal Energies -390.458253 Eh
Sum of electronic and thermal Enthalpies -390.457309 Eh
Sum of electronic and thermal Free Energies -390.509832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3620 0.0676 0.0000 0.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8048 -60.3786 -65.4977 0.9946 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -387.952721770 Eh

alpha-alpha T2 = 0.5688847793e-01 E2 = -0.1589514729e+00
alpha-beta T2 = 0.3441536860e+00 E2 = -0.9722803129e+00
beta-beta T2 = 0.5688847793e-01 E2 = -0.1589514729e+00
ANorm 0.1207447987e+01
E2 -0.1290183259e+01
EUMP2 -0.38924290502904e+03
Energy Value Units
HF -387.9527218 Eh
MP2 -389.242905 Eh
MP3 -389.3207405 Eh
MP4D -389.3548813 Eh
MP4DQ -389.3266751 Eh
MP4SDTQ -389.3916668 Eh
MP4SDQ -389.3396062 Eh
CCSD -389.3415521 Eh
CCSD(T) -389.3942288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 0.0776 0.0000 0.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8545 -60.9363 -67.7486 0.9039 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -387.961111006 Eh

alpha-alpha T2 = 0.5863821369e-01 E2 = -0.1610412388e+00
alpha-beta T2 = 0.3496913678e+00 E2 = -0.9800249186e+00
beta-beta T2 = 0.5863821369e-01 E2 = -0.1610412388e+00
ANorm 0.1211184460e+01
E2 -0.1302107396e+01
EUMP2 -0.38926321840238e+03
Energy Value Units
HF -387.961111 Eh
MP2 -389.2632184 Eh
MP3 -389.3398469 Eh
MP4D -389.3742812 Eh
MP4DQ -389.3451473 Eh
MP4SDQ -389.3585168 Eh
MP4SDTQ -389.4128549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4323 0.0944 -0.0000 0.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2969 -61.6721 -69.2683 1.0740 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.000160082 Eh

alpha-alpha T2 = 0.6570140354e-01 E2 = -0.1853509657e+00
alpha-beta T2 = 0.3976887473e+00 E2 = -0.1211545154e+01
beta-beta T2 = 0.6570140354e-01 E2 = -0.1853509657e+00
ANorm 0.1236564416e+01
E2 -0.1582247085e+01
EUMP2 -0.38958240716661e+03
Energy Value Units
HF -388.0001601 Eh
MP2 -389.5824072 Eh
MP3 -389.6701391 Eh
MP4D -389.7080147 Eh
MP4DQ -389.6649801 Eh
MP4SDQ -389.6770794 Eh
MP4SDTQ -389.7495532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3985 0.0780 -0.0000 0.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4190 -60.7501 -66.9556 0.9725 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.080581440 Eh

alpha-alpha T2 = 0.7028066636e-01 E2 = -0.2154819266e+00
alpha-beta T2 = 0.4245024910e+00 E2 = -0.1669762932e+01
beta-beta T2 = 0.7028066636e-01 E2 = -0.2154819266e+00
ANorm 0.1251025109e+01
E2 -0.2100726785e+01
EUMP2 -0.39018130822488e+03
Energy Value Units
HF -388.0805814 Eh
MP2 -390.1813082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 0.0905 -0.0000 0.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6373 -61.2464 -68.5952 1.1749 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.111737251 Eh

Energy Value Units
HF -388.1117373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4712 0.0897 -0.0000 0.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7671 -61.3119 -68.4227 1.1353 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.117833075 Eh

Energy Value Units
HF -388.1178331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4701 0.0887 -0.0000 0.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7731 -61.3309 -68.3890 1.1453 -0.0000 0.0000

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