GENERAL INFO

Title: Monoterpenes-17-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193085
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: -390.706448540 Eh
Zero-point correction 0.234540 Eh
Thermal correction to Energy 0.245209 Eh
Thermal correction to Enthalpy 0.246153 Eh
Thermal correction to Gibbs Free Energy 0.198696 Eh
Sum of electronic and zero-point Energies -390.471908 Eh
Sum of electronic and thermal Energies -390.461239 Eh
Sum of electronic and thermal Enthalpies -390.460295 Eh
Sum of electronic and thermal Free Energies -390.507753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5315 -0.0204 -0.1982 0.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9728 -60.8610 -64.1511 0.2702 0.0683 0.3435

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Energies

Energy Value Units
SCF Done: -390.706448540 Eh
Zero-point correction 0.234540 Eh
Thermal correction to Energy 0.245209 Eh
Thermal correction to Enthalpy 0.246153 Eh
Thermal correction to Gibbs Free Energy 0.198696 Eh
Sum of electronic and zero-point Energies -390.471908 Eh
Sum of electronic and thermal Energies -390.461239 Eh
Sum of electronic and thermal Enthalpies -390.460295 Eh
Sum of electronic and thermal Free Energies -390.507753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5315 -0.0204 -0.1982 0.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9728 -60.8610 -64.1511 0.2702 0.0683 0.3435

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Energies

Energy Value Units
SCF Done: -387.969778014 Eh

alpha-alpha T2 = 0.5628712960e-01 E2 = -0.1600586458e+00
alpha-beta T2 = 0.3369941807e+00 E2 = -0.9741854282e+00
beta-beta T2 = 0.5628712960e-01 E2 = -0.1600586458e+00
ANorm 0.1203980249e+01
E2 -0.1294302720e+01
EUMP2 -0.38926408073420e+03
Energy Value Units
HF -387.969778 Eh
MP2 -389.2640807 Eh
MP3 -389.3422561 Eh
MP4D -389.3752947 Eh
MP4DQ -389.3488814 Eh
MP4SDTQ -389.4108591 Eh
MP4SDQ -389.360812 Eh
CCSD -389.3626596 Eh
CCSD(T) -389.4135152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5122 -0.0075 -0.1615 0.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7764 -61.4896 -65.7982 0.0695 0.3694 0.4543

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Energies

Energy Value Units
SCF Done: -387.977386918 Eh

alpha-alpha T2 = 0.5808115181e-01 E2 = -0.1624144941e+00
alpha-beta T2 = 0.3424971957e+00 E2 = -0.9828463018e+00
beta-beta T2 = 0.5808115181e-01 E2 = -0.1624144941e+00
ANorm 0.1207749767e+01
E2 -0.1307675290e+01
EUMP2 -0.38928506220808e+03
Energy Value Units
HF -387.9773869 Eh
MP2 -389.2850622 Eh
MP3 -389.3619849 Eh
MP4D -389.3953945 Eh
MP4DQ -389.3680596 Eh
MP4SDQ -389.3806075 Eh
MP4SDTQ -389.4330286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5687 -0.0294 -0.2101 0.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9390 -62.1490 -67.0483 0.0750 0.3840 0.5667

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Energies

Energy Value Units
SCF Done: -388.015297001 Eh

alpha-alpha T2 = 0.6487255620e-01 E2 = -0.1867835757e+00
alpha-beta T2 = 0.3901593539e+00 E2 = -0.1215409711e+01
beta-beta T2 = 0.6487255620e-01 E2 = -0.1867835757e+00
ANorm 0.1232844056e+01
E2 -0.1588976863e+01
EUMP2 -0.38960427386360e+03
Energy Value Units
HF -388.015297 Eh
MP2 -389.6042739 Eh
MP3 -389.6920759 Eh
MP4D -389.7289979 Eh
MP4DQ -389.6881364 Eh
MP4SDQ -389.6994475 Eh
MP4SDTQ -389.7699077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5457 -0.0118 -0.1817 0.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5826 -61.1451 -65.2161 0.1344 0.2777 0.4385

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Energies

Energy Value Units
SCF Done: -388.093648463 Eh

alpha-alpha T2 = 0.6921030582e-01 E2 = -0.2167508736e+00
alpha-beta T2 = 0.4161913448e+00 E2 = -0.1673320440e+01
beta-beta T2 = 0.6921030582e-01 E2 = -0.2167508736e+00
ANorm 0.1246840790e+01
E2 -0.2106822187e+01
EUMP2 -0.39020047064963e+03
Energy Value Units
HF -388.0936485 Eh
MP2 -390.2004706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6264 -0.0426 -0.2185 0.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5624 -61.7331 -66.4114 0.1494 0.3227 0.5496

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Energies

Energy Value Units
SCF Done: -388.124148416 Eh

Energy Value Units
HF -388.1241484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 -0.0400 -0.2199 0.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5666 -61.7403 -66.3587 0.1364 0.3136 0.5510

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Energies

Energy Value Units
SCF Done: -388.130149048 Eh

Energy Value Units
HF -388.130149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 -0.0404 -0.2191 0.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5535 -61.7403 -66.3382 0.1388 0.3118 0.5483

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