GENERAL INFO

Title: Monoterpenes-37-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193065
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: -390.685409154 Eh
Zero-point correction 0.235755 Eh
Thermal correction to Energy 0.245407 Eh
Thermal correction to Enthalpy 0.246352 Eh
Thermal correction to Gibbs Free Energy 0.202135 Eh
Sum of electronic and zero-point Energies -390.449654 Eh
Sum of electronic and thermal Energies -390.440002 Eh
Sum of electronic and thermal Enthalpies -390.439058 Eh
Sum of electronic and thermal Free Energies -390.483274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3517 0.5331 0.0914 0.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2589 -62.8660 -63.5059 1.0590 0.9458 0.4480

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Energies

Energy Value Units
SCF Done: -390.685409154 Eh
Zero-point correction 0.235755 Eh
Thermal correction to Energy 0.245407 Eh
Thermal correction to Enthalpy 0.246352 Eh
Thermal correction to Gibbs Free Energy 0.202135 Eh
Sum of electronic and zero-point Energies -390.449654 Eh
Sum of electronic and thermal Energies -390.440002 Eh
Sum of electronic and thermal Enthalpies -390.439058 Eh
Sum of electronic and thermal Free Energies -390.483274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3517 0.5331 0.0914 0.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2589 -62.8659 -63.5059 1.0590 0.9458 0.4480

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Energies

Energy Value Units
SCF Done: -387.946680569 Eh

alpha-alpha T2 = 0.5741338541e-01 E2 = -0.1635697755e+00
alpha-beta T2 = 0.3359504034e+00 E2 = -0.9816680751e+00
beta-beta T2 = 0.5741338541e-01 E2 = -0.1635697755e+00
ANorm 0.1204482119e+01
E2 -0.1308807626e+01
EUMP2 -0.38925548819479e+03
Energy Value Units
HF -387.9466806 Eh
MP2 -389.2554882 Eh
MP3 -389.3285874 Eh
MP4D -389.3621196 Eh
MP4DQ -389.3359443 Eh
MP4SDTQ -389.3991775 Eh
MP4SDQ -389.3476201 Eh
CCSD -389.3487907 Eh
CCSD(T) -389.4004821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3437 0.5182 0.0751 0.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1960 -63.6020 -64.6482 0.7648 1.2383 0.6238

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Energies

Energy Value Units
SCF Done: -387.952442548 Eh

alpha-alpha T2 = 0.5908615168e-01 E2 = -0.1658784204e+00
alpha-beta T2 = 0.3410965222e+00 E2 = -0.9904462421e+00
beta-beta T2 = 0.5908615168e-01 E2 = -0.1658784204e+00
ANorm 0.1208001997e+01
E2 -0.1322203083e+01
EUMP2 -0.38927464563117e+03
Energy Value Units
HF -387.9524425 Eh
MP2 -389.2746456 Eh
MP3 -389.3464721 Eh
MP4D -389.3805212 Eh
MP4DQ -389.3535243 Eh
MP4SDQ -389.3660478 Eh
MP4SDTQ -389.419889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 0.5985 0.1202 0.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2351 -64.4259 -65.6318 0.9108 1.4549 0.6608

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Energies

Energy Value Units
SCF Done: -387.991121071 Eh

alpha-alpha T2 = 0.6621827534e-01 E2 = -0.1912995154e+00
alpha-beta T2 = 0.3896873464e+00 E2 = -0.1226358701e+01
beta-beta T2 = 0.6621827534e-01 E2 = -0.1912995154e+00
ANorm 0.1233743854e+01
E2 -0.1608957732e+01
EUMP2 -0.38960007880286e+03
Energy Value Units
HF -387.9911211 Eh
MP2 -389.6000788 Eh
MP3 -389.6814478 Eh
MP4D -389.7193065 Eh
MP4DQ -389.6785583 Eh
MP4SDQ -389.6897858 Eh
MP4SDTQ -389.7626578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3624 0.5373 0.0777 0.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9028 -63.2943 -64.2303 0.8773 1.1406 0.5704

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Energies

Energy Value Units
SCF Done: -388.066828495 Eh

alpha-alpha T2 = 0.7044621618e-01 E2 = -0.2212060257e+00
alpha-beta T2 = 0.4152710287e+00 E2 = -0.1684217713e+01
beta-beta T2 = 0.7044621618e-01 E2 = -0.2212060257e+00
ANorm 0.1247462810e+01
E2 -0.2126629764e+01
EUMP2 -0.39019345825888e+03
Energy Value Units
HF -388.0668285 Eh
MP2 -390.1934583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4589 0.6022 0.1163 0.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8462 -64.0093 -65.0877 0.9551 1.3782 0.5884

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Energies

Energy Value Units
SCF Done: -388.096371805 Eh

Energy Value Units
HF -388.0963718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4595 0.6023 0.1163 0.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8435 -64.0010 -65.0677 0.9542 1.3704 0.5826

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Energies

Energy Value Units
SCF Done: -388.102281013 Eh

Energy Value Units
HF -388.102281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4589 0.6019 0.1149 0.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8327 -63.9875 -65.0489 0.9501 1.3620 0.5794

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