GENERAL INFO

Title: Monoterpenes-14-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193088
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: -390.707622215 Eh
Zero-point correction 0.234384 Eh
Thermal correction to Energy 0.245158 Eh
Thermal correction to Enthalpy 0.246102 Eh
Thermal correction to Gibbs Free Energy 0.198340 Eh
Sum of electronic and zero-point Energies -390.473238 Eh
Sum of electronic and thermal Energies -390.462464 Eh
Sum of electronic and thermal Enthalpies -390.461520 Eh
Sum of electronic and thermal Free Energies -390.509283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 -0.2626 -0.3235 0.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8024 -62.9019 -62.7171 0.4910 -1.2234 -0.0539

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Energies

Energy Value Units
SCF Done: -390.707622215 Eh
Zero-point correction 0.234384 Eh
Thermal correction to Energy 0.245158 Eh
Thermal correction to Enthalpy 0.246102 Eh
Thermal correction to Gibbs Free Energy 0.198340 Eh
Sum of electronic and zero-point Energies -390.473238 Eh
Sum of electronic and thermal Energies -390.462464 Eh
Sum of electronic and thermal Enthalpies -390.461520 Eh
Sum of electronic and thermal Free Energies -390.509283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 -0.2626 -0.3235 0.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8024 -62.9019 -62.7171 0.4910 -1.2233 -0.0539

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Energies

Energy Value Units
SCF Done: -387.970700880 Eh

alpha-alpha T2 = 0.5621485704e-01 E2 = -0.1600050403e+00
alpha-beta T2 = 0.3367335180e+00 E2 = -0.9738868410e+00
beta-beta T2 = 0.5621485704e-01 E2 = -0.1600050403e+00
ANorm 0.1203811959e+01
E2 -0.1293896921e+01
EUMP2 -0.38926459780115e+03
Energy Value Units
HF -387.9707009 Eh
MP2 -389.2645978 Eh
MP3 -389.3434234 Eh
MP4D -389.3762602 Eh
MP4DQ -389.3498084 Eh
MP4SDTQ -389.4115992 Eh
MP4SDQ -389.3617319 Eh
CCSD -389.3636459 Eh
CCSD(T) -389.4144144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3295 -0.2321 -0.2738 0.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4754 -64.0851 -63.9128 0.4106 -1.0018 -0.0613

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Energies

Energy Value Units
SCF Done: -387.978354291 Eh

alpha-alpha T2 = 0.5802078183e-01 E2 = -0.1623757251e+00
alpha-beta T2 = 0.3422634453e+00 E2 = -0.9825575835e+00
beta-beta T2 = 0.5802078183e-01 E2 = -0.1623757251e+00
ANorm 0.1207603001e+01
E2 -0.1307309034e+01
EUMP2 -0.38928566332476e+03
Energy Value Units
HF -387.9783543 Eh
MP2 -389.2856633 Eh
MP3 -389.3632305 Eh
MP4D -389.3964176 Eh
MP4DQ -389.3690358 Eh
MP4SDQ -389.3815578 Eh
MP4SDTQ -389.4337986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3524 -0.2903 -0.3340 0.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5172 -65.1653 -64.8817 0.5392 -1.2013 -0.0367

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Energies

Energy Value Units
SCF Done: -388.016287142 Eh

alpha-alpha T2 = 0.6482729892e-01 E2 = -0.1867839491e+00
alpha-beta T2 = 0.3899015164e+00 E2 = -0.1215041068e+01
beta-beta T2 = 0.6482729892e-01 E2 = -0.1867839491e+00
ANorm 0.1232702768e+01
E2 -0.1588608967e+01
EUMP2 -0.38960489610813e+03
Energy Value Units
HF -388.0162871 Eh
MP2 -389.6048961 Eh
MP3 -389.6932592 Eh
MP4D -389.7299358 Eh
MP4DQ -389.6890306 Eh
MP4SDQ -389.700334 Eh
MP4SDTQ -389.770622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 -0.2474 -0.2948 0.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2803 -63.6238 -63.3840 0.4631 -1.0679 -0.0639

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Energies

Energy Value Units
SCF Done: -388.094814243 Eh

alpha-alpha T2 = 0.6917406792e-01 E2 = -0.2168000694e+00
alpha-beta T2 = 0.4159365401e+00 E2 = -0.1673108112e+01
beta-beta T2 = 0.6917406792e-01 E2 = -0.2168000694e+00
ANorm 0.1246709540e+01
E2 -0.2106708251e+01
EUMP2 -0.39020152249355e+03
Energy Value Units
HF -388.0948142 Eh
MP2 -390.2015225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3873 -0.3093 -0.3598 0.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1989 -64.6125 -64.3054 0.5933 -1.2921 -0.0460

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Energies

Energy Value Units
SCF Done: -388.125291258 Eh

Energy Value Units
HF -388.1252913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3894 -0.3053 -0.3594 0.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2174 -64.6039 -64.2534 0.5742 -1.2858 -0.0379

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Energies

Energy Value Units
SCF Done: -388.131294481 Eh

Energy Value Units
HF -388.1312945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 -0.3057 -0.3577 0.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2257 -64.5867 -64.2393 0.5769 -1.2767 -0.0392

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