GENERAL INFO

Title: Monoterpenes-39-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193063
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: -390.693601917 Eh
Zero-point correction 0.231062 Eh
Thermal correction to Energy 0.243671 Eh
Thermal correction to Enthalpy 0.244615 Eh
Thermal correction to Gibbs Free Energy 0.191611 Eh
Sum of electronic and zero-point Energies -390.462540 Eh
Sum of electronic and thermal Energies -390.449931 Eh
Sum of electronic and thermal Enthalpies -390.448987 Eh
Sum of electronic and thermal Free Energies -390.501991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 -0.0149 0.0000 0.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1415 -60.5449 -65.4827 0.2142 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -390.693601917 Eh
Zero-point correction 0.231062 Eh
Thermal correction to Energy 0.243671 Eh
Thermal correction to Enthalpy 0.244615 Eh
Thermal correction to Gibbs Free Energy 0.191611 Eh
Sum of electronic and zero-point Energies -390.462540 Eh
Sum of electronic and thermal Energies -390.449931 Eh
Sum of electronic and thermal Enthalpies -390.448987 Eh
Sum of electronic and thermal Free Energies -390.501991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 -0.0149 0.0000 0.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1415 -60.5449 -65.4827 0.2142 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -387.942856743 Eh

alpha-alpha T2 = 0.5704562198e-01 E2 = -0.1591631660e+00
alpha-beta T2 = 0.3448745760e+00 E2 = -0.9732413172e+00
beta-beta T2 = 0.5704562198e-01 E2 = -0.1591631660e+00
ANorm 0.1207876575e+01
E2 -0.1291567649e+01
EUMP2 -0.38923442439237e+03
Energy Value Units
HF -387.9428567 Eh
MP2 -389.2344244 Eh
MP3 -389.312047 Eh
MP4D -389.3463216 Eh
MP4DQ -389.3180505 Eh
MP4SDTQ -389.3834503 Eh
MP4SDQ -389.3311204 Eh
CCSD -389.3329933 Eh
CCSD(T) -389.385936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 -0.0303 0.0000 0.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1278 -60.9903 -67.7463 0.3674 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -387.951479786 Eh

alpha-alpha T2 = 0.5881520808e-01 E2 = -0.1612748417e+00
alpha-beta T2 = 0.3503977552e+00 E2 = -0.9809712209e+00
beta-beta T2 = 0.5881520808e-01 E2 = -0.1612748417e+00
ANorm 0.1211622124e+01
E2 -0.1303520904e+01
EUMP2 -0.38925500069031e+03
Energy Value Units
HF -387.9514798 Eh
MP2 -389.2550007 Eh
MP3 -389.331346 Eh
MP4D -389.3659119 Eh
MP4DQ -389.3367251 Eh
MP4SDQ -389.3502238 Eh
MP4SDTQ -389.404844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 0.0064 0.0000 0.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4209 -61.8494 -69.2997 0.3884 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -387.990238204 Eh

alpha-alpha T2 = 0.6592948280e-01 E2 = -0.1857205695e+00
alpha-beta T2 = 0.3986517008e+00 E2 = -0.1213030703e+01
beta-beta T2 = 0.6592948280e-01 E2 = -0.1857205695e+00
ANorm 0.1237138095e+01
E2 -0.1584471842e+01
EUMP2 -0.38957471004607e+03
Energy Value Units
HF -387.9902382 Eh
MP2 -389.57471 Eh
MP3 -389.6620929 Eh
MP4D -389.7001379 Eh
MP4DQ -389.656957 Eh
MP4SDQ -389.6691888 Eh
MP4SDTQ -389.7420699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 -0.0290 0.0000 0.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6794 -60.8298 -66.9536 0.3935 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -388.070834929 Eh

alpha-alpha T2 = 0.7052674444e-01 E2 = -0.2158529048e+00
alpha-beta T2 = 0.4253982454e+00 E2 = -0.1671076692e+01
beta-beta T2 = 0.7052674444e-01 E2 = -0.2158529048e+00
ANorm 0.1251579696e+01
E2 -0.2102782502e+01
EUMP2 -0.39017361743063e+03
Energy Value Units
HF -388.0708349 Eh
MP2 -390.1736174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 -0.0011 0.0000 0.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7056 -61.4387 -68.6190 0.3832 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -388.101957821 Eh

Energy Value Units
HF -388.1019578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5192 0.0001 0.0000 0.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8585 -61.4827 -68.4493 0.3997 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -388.108056632 Eh

Energy Value Units
HF -388.1080566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5177 -0.0003 0.0000 0.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8587 -61.5087 -68.4141 0.3976 0.0000 -0.0000

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