GENERAL INFO

Title: Monoterpenes-09-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193093
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): 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: -390.706338528 Eh
Zero-point correction 0.236420 Eh
Thermal correction to Energy 0.245841 Eh
Thermal correction to Enthalpy 0.246786 Eh
Thermal correction to Gibbs Free Energy 0.203086 Eh
Sum of electronic and zero-point Energies -390.469919 Eh
Sum of electronic and thermal Energies -390.460497 Eh
Sum of electronic and thermal Enthalpies -390.459553 Eh
Sum of electronic and thermal Free Energies -390.503252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 -0.1664 0.2131 0.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9755 -64.0735 -61.7877 0.0849 -0.6280 -0.0815

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Energies

Energy Value Units
SCF Done: -390.706338528 Eh
Zero-point correction 0.236420 Eh
Thermal correction to Energy 0.245841 Eh
Thermal correction to Enthalpy 0.246786 Eh
Thermal correction to Gibbs Free Energy 0.203086 Eh
Sum of electronic and zero-point Energies -390.469919 Eh
Sum of electronic and thermal Energies -390.460497 Eh
Sum of electronic and thermal Enthalpies -390.459553 Eh
Sum of electronic and thermal Free Energies -390.503252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 -0.1664 0.2131 0.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9755 -64.0735 -61.7877 0.0849 -0.6280 -0.0815

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Energies

Energy Value Units
SCF Done: -387.969733231 Eh

alpha-alpha T2 = 0.5752958816e-01 E2 = -0.1641537767e+00
alpha-beta T2 = 0.3349576763e+00 E2 = -0.9814840420e+00
beta-beta T2 = 0.5752958816e-01 E2 = -0.1641537767e+00
ANorm 0.1204166456e+01
E2 -0.1309791595e+01
EUMP2 -0.38927952482667e+03
Energy Value Units
HF -387.9697332 Eh
MP2 -389.2795248 Eh
MP3 -389.3514873 Eh
MP4D -389.3851029 Eh
MP4DQ -389.359132 Eh
MP4SDTQ -389.4225211 Eh
MP4SDQ -389.3708659 Eh
CCSD -389.3718876 Eh
CCSD(T) -389.4235344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5326 -0.1681 0.2178 0.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6682 -65.3471 -62.5228 -0.1612 -0.5388 -0.1333

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Energies

Energy Value Units
SCF Done: -387.975414121 Eh

alpha-alpha T2 = 0.5915521357e-01 E2 = -0.1664274714e+00
alpha-beta T2 = 0.3399761601e+00 E2 = -0.9901541912e+00
beta-beta T2 = 0.5915521357e-01 E2 = -0.1664274714e+00
ANorm 0.1207595374e+01
E2 -0.1323009134e+01
EUMP2 -0.38929842325456e+03
Energy Value Units
HF -387.9754141 Eh
MP2 -389.2984233 Eh
MP3 -389.3691214 Eh
MP4D -389.4032509 Eh
MP4DQ -389.3764813 Eh
MP4SDQ -389.3890368 Eh
MP4SDTQ -389.4429293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6287 -0.1944 0.2505 0.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7444 -66.4136 -63.2067 -0.1979 -0.6334 -0.1492

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Energies

Energy Value Units
SCF Done: -388.013877304 Eh

alpha-alpha T2 = 0.6642876024e-01 E2 = -0.1921488097e+00
alpha-beta T2 = 0.3889889481e+00 E2 = -0.1227024257e+01
beta-beta T2 = 0.6642876024e-01 E2 = -0.1921488097e+00
ANorm 0.1233631415e+01
E2 -0.1611321876e+01
EUMP2 -0.38962519918020e+03
Energy Value Units
HF -388.0138773 Eh
MP2 -389.6251992 Eh
MP3 -389.7050487 Eh
MP4D -389.743115 Eh
MP4DQ -389.7025611 Eh
MP4SDQ -389.7138545 Eh
MP4SDTQ -389.7870456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 -0.1735 0.2247 0.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4539 -64.9300 -62.1929 -0.0503 -0.5676 -0.1376

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Energies

Energy Value Units
SCF Done: -388.089411548 Eh

alpha-alpha T2 = 0.7063100359e-01 E2 = -0.2220100868e+00
alpha-beta T2 = 0.4144454994e+00 E2 = -0.1684667879e+01
beta-beta T2 = 0.7063100359e-01 E2 = -0.2220100868e+00
ANorm 0.1247280043e+01
E2 -0.2128688053e+01
EUMP2 -0.39021809960066e+03
Energy Value Units
HF -388.0894115 Eh
MP2 -390.2180996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6781 -0.1849 0.2468 0.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3829 -65.8397 -62.8248 -0.1267 -0.6523 -0.1436

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Energies

Energy Value Units
SCF Done: -388.118920690 Eh

Energy Value Units
HF -388.1189207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6786 -0.1825 0.2460 0.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3688 -65.8240 -62.8258 -0.1186 -0.6459 -0.1453

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Energies

Energy Value Units
SCF Done: -388.124807799 Eh

Energy Value Units
HF -388.1248078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 -0.1837 0.2452 0.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3563 -65.8013 -62.8160 -0.1201 -0.6437 -0.1440

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