GENERAL INFO

Title: Monoterpenes-15-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193087
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: -390.707164241 Eh
Zero-point correction 0.234376 Eh
Thermal correction to Energy 0.245121 Eh
Thermal correction to Enthalpy 0.246066 Eh
Thermal correction to Gibbs Free Energy 0.198309 Eh
Sum of electronic and zero-point Energies -390.472788 Eh
Sum of electronic and thermal Energies -390.462043 Eh
Sum of electronic and thermal Enthalpies -390.461099 Eh
Sum of electronic and thermal Free Energies -390.508855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 -0.3326 0.2441 0.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3663 -61.5754 -63.4545 -0.8559 0.3493 -0.3347

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Energies

Energy Value Units
SCF Done: -390.707164241 Eh
Zero-point correction 0.234376 Eh
Thermal correction to Energy 0.245121 Eh
Thermal correction to Enthalpy 0.246066 Eh
Thermal correction to Gibbs Free Energy 0.198309 Eh
Sum of electronic and zero-point Energies -390.472788 Eh
Sum of electronic and thermal Energies -390.462043 Eh
Sum of electronic and thermal Enthalpies -390.461099 Eh
Sum of electronic and thermal Free Energies -390.508855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 -0.3326 0.2441 0.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3664 -61.5754 -63.4545 -0.8560 0.3493 -0.3347

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Energies

Energy Value Units
SCF Done: -387.970008462 Eh

alpha-alpha T2 = 0.5622204043e-01 E2 = -0.1600545917e+00
alpha-beta T2 = 0.3366858219e+00 E2 = -0.9739710149e+00
beta-beta T2 = 0.5622204043e-01 E2 = -0.1600545917e+00
ANorm 0.1203798115e+01
E2 -0.1294080198e+01
EUMP2 -0.38926408865987e+03
Energy Value Units
HF -387.9700085 Eh
MP2 -389.2640887 Eh
MP3 -389.343134 Eh
MP4D -389.375899 Eh
MP4DQ -389.3493801 Eh
MP4SDTQ -389.4111877 Eh
MP4SDQ -389.3613091 Eh
CCSD -389.363255 Eh
CCSD(T) -389.4140377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1762 -0.2975 0.2068 0.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9057 -62.5443 -64.9906 -0.8791 0.0510 -0.5155

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Energies

Energy Value Units
SCF Done: -387.977402410 Eh

alpha-alpha T2 = 0.5800546891e-01 E2 = -0.1623969522e+00
alpha-beta T2 = 0.3421813765e+00 E2 = -0.9825407870e+00
beta-beta T2 = 0.5800546891e-01 E2 = -0.1623969522e+00
ANorm 0.1207556340e+01
E2 -0.1307334691e+01
EUMP2 -0.38928473710135e+03
Energy Value Units
HF -387.9774024 Eh
MP2 -389.2847371 Eh
MP3 -389.3625081 Eh
MP4D -389.3956314 Eh
MP4DQ -389.3681945 Eh
MP4SDQ -389.3807032 Eh
MP4SDTQ -389.4329234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 -0.3128 0.2556 0.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1437 -63.3031 -66.1104 -1.0113 0.1099 -0.6121

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Energies

Energy Value Units
SCF Done: -388.015675033 Eh

alpha-alpha T2 = 0.6484457351e-01 E2 = -0.1868676358e+00
alpha-beta T2 = 0.3898542171e+00 E2 = -0.1215107032e+01
beta-beta T2 = 0.6484457351e-01 E2 = -0.1868676358e+00
ANorm 0.1232697596e+01
E2 -0.1588842304e+01
EUMP2 -0.38960451733632e+03
Energy Value Units
HF -388.015675 Eh
MP2 -389.6045173 Eh
MP3 -389.6930324 Eh
MP4D -389.7296213 Eh
MP4DQ -389.6886436 Eh
MP4SDQ -389.6999499 Eh
MP4SDTQ -389.7702641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 -0.3182 0.2274 0.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7415 -62.1688 -64.3419 -0.8858 0.1570 -0.4787

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Energies

Energy Value Units
SCF Done: -388.094015123 Eh

alpha-alpha T2 = 0.6920873354e-01 E2 = -0.2169265593e+00
alpha-beta T2 = 0.4159537224e+00 E2 = -0.1673296716e+01
beta-beta T2 = 0.6920873354e-01 E2 = -0.2169265593e+00
ANorm 0.1246744236e+01
E2 -0.2107149835e+01
EUMP2 -0.39020116495758e+03
Energy Value Units
HF -388.0940151 Eh
MP2 -390.201165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 -0.3491 0.2758 0.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8270 -62.7562 -65.4730 -1.0128 0.2195 -0.5936

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Energies

Energy Value Units
SCF Done: -388.124522936 Eh

Energy Value Units
HF -388.1245229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1941 -0.3476 0.2772 0.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8206 -62.7867 -65.4041 -1.0079 0.2411 -0.5935

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Energies

Energy Value Units
SCF Done: -388.130518027 Eh

Energy Value Units
HF -388.130518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1933 -0.3463 0.2767 0.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8262 -62.7766 -65.3836 -1.0036 0.2385 -0.5910

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