GENERAL INFO

Title: Monoterpenes-24-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193078
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: -390.700689211 Eh
Zero-point correction 0.233799 Eh
Thermal correction to Energy 0.244887 Eh
Thermal correction to Enthalpy 0.245831 Eh
Thermal correction to Gibbs Free Energy 0.196396 Eh
Sum of electronic and zero-point Energies -390.466890 Eh
Sum of electronic and thermal Energies -390.455802 Eh
Sum of electronic and thermal Enthalpies -390.454858 Eh
Sum of electronic and thermal Free Energies -390.504293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 -0.0000 0.0000 0.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2583 -61.1264 -63.6719 0.0000 0.0000 -0.5925

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Energies

Energy Value Units
SCF Done: -390.700689211 Eh
Zero-point correction 0.233799 Eh
Thermal correction to Energy 0.244887 Eh
Thermal correction to Enthalpy 0.245831 Eh
Thermal correction to Gibbs Free Energy 0.196396 Eh
Sum of electronic and zero-point Energies -390.466890 Eh
Sum of electronic and thermal Energies -390.455802 Eh
Sum of electronic and thermal Enthalpies -390.454858 Eh
Sum of electronic and thermal Free Energies -390.504293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 -0.0000 0.0000 0.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2582 -61.1264 -63.6719 0.0000 0.0000 -0.5925

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Energies

Energy Value Units
SCF Done: -387.960870112 Eh

alpha-alpha T2 = 0.5635060275e-01 E2 = -0.1602574309e+00
alpha-beta T2 = 0.3375395575e+00 E2 = -0.9751019032e+00
beta-beta T2 = 0.5635060275e-01 E2 = -0.1602574309e+00
ANorm 0.1204259425e+01
E2 -0.1295616765e+01
EUMP2 -0.38925648687668e+03
Energy Value Units
HF -387.9608701 Eh
MP2 -389.2564869 Eh
MP3 -389.3343466 Eh
MP4D -389.3678104 Eh
MP4DQ -389.341451 Eh
MP4SDTQ -389.4035784 Eh
MP4SDQ -389.3534514 Eh
CCSD -389.3551241 Eh
CCSD(T) -389.406073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5766 -0.0000 0.0000 0.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7864 -61.7587 -65.5067 -0.0000 0.0000 -0.6482

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Energies

Energy Value Units
SCF Done: -387.968072104 Eh

alpha-alpha T2 = 0.5807799528e-01 E2 = -0.1625287446e+00
alpha-beta T2 = 0.3428826650e+00 E2 = -0.9834796492e+00
beta-beta T2 = 0.5807799528e-01 E2 = -0.1625287446e+00
ANorm 0.1207906725e+01
E2 -0.1308537138e+01
EUMP2 -0.38927660924235e+03
Energy Value Units
HF -387.9680721 Eh
MP2 -389.2766092 Eh
MP3 -389.3532656 Eh
MP4D -389.3870801 Eh
MP4DQ -389.3598341 Eh
MP4SDQ -389.3724394 Eh
MP4SDTQ -389.4248688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 -0.0000 0.0000 0.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9764 -62.4260 -66.6790 -0.0000 0.0000 -0.7976

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Energies

Energy Value Units
SCF Done: -388.006304436 Eh

alpha-alpha T2 = 0.6500846823e-01 E2 = -0.1871568284e+00
alpha-beta T2 = 0.3908450595e+00 E2 = -0.1216576768e+01
beta-beta T2 = 0.6500846823e-01 E2 = -0.1871568284e+00
ANorm 0.1233232337e+01
E2 -0.1590890425e+01
EUMP2 -0.38959719486121e+03
Energy Value Units
HF -388.0063044 Eh
MP2 -389.5971949 Eh
MP3 -389.6845525 Eh
MP4D -389.7218958 Eh
MP4DQ -389.681011 Eh
MP4SDQ -389.6924073 Eh
MP4SDTQ -389.7630829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6192 0.0000 0.0000 0.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6560 -61.5044 -64.8035 -0.0000 0.0000 -0.6482

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Energies

Energy Value Units
SCF Done: -388.084269067 Eh

alpha-alpha T2 = 0.6934208672e-01 E2 = -0.2171383151e+00
alpha-beta T2 = 0.4168636204e+00 E2 = -0.1674498126e+01
beta-beta T2 = 0.6934208672e-01 E2 = -0.2171383151e+00
ANorm 0.1247216017e+01
E2 -0.2108774757e+01
EUMP2 -0.39019304382305e+03
Energy Value Units
HF -388.0842691 Eh
MP2 -390.1930438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7315 0.0000 0.0000 0.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6106 -62.0889 -65.9996 -0.0000 0.0000 -0.7533

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Energies

Energy Value Units
SCF Done: -388.114877879 Eh

Energy Value Units
HF -388.1148779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7279 0.0000 0.0000 0.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6666 -62.1032 -65.9154 -0.0000 0.0000 -0.7490

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Energies

Energy Value Units
SCF Done: -388.120864996 Eh

Energy Value Units
HF -388.120865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7261 0.0000 0.0000 0.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6583 -62.1088 -65.8905 -0.0000 0.0000 -0.7443

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