GENERAL INFO

Title: Monoterpenes-29-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193073
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: -390.691073258 Eh
Zero-point correction 0.234396 Eh
Thermal correction to Energy 0.244841 Eh
Thermal correction to Enthalpy 0.245785 Eh
Thermal correction to Gibbs Free Energy 0.199945 Eh
Sum of electronic and zero-point Energies -390.456677 Eh
Sum of electronic and thermal Energies -390.446232 Eh
Sum of electronic and thermal Enthalpies -390.445288 Eh
Sum of electronic and thermal Free Energies -390.491129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 0.0666 -0.0953 0.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9045 -62.8388 -62.1964 0.3236 -0.2148 1.2559

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Energies

Energy Value Units
SCF Done: -390.691073258 Eh
Zero-point correction 0.234396 Eh
Thermal correction to Energy 0.244841 Eh
Thermal correction to Enthalpy 0.245785 Eh
Thermal correction to Gibbs Free Energy 0.199945 Eh
Sum of electronic and zero-point Energies -390.456677 Eh
Sum of electronic and thermal Energies -390.446232 Eh
Sum of electronic and thermal Enthalpies -390.445288 Eh
Sum of electronic and thermal Free Energies -390.491129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 0.0666 -0.0953 0.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9045 -62.8388 -62.1964 0.3236 -0.2148 1.2559

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Energies

Energy Value Units
SCF Done: -387.951168590 Eh

alpha-alpha T2 = 0.5721449603e-01 E2 = -0.1632560226e+00
alpha-beta T2 = 0.3346267212e+00 E2 = -0.9792092995e+00
beta-beta T2 = 0.5721449603e-01 E2 = -0.1632560226e+00
ANorm 0.1203767300e+01
E2 -0.1305721345e+01
EUMP2 -0.38925688993434e+03
Energy Value Units
HF -387.9511686 Eh
MP2 -389.2568899 Eh
MP3 -389.3320537 Eh
MP4D -389.3647771 Eh
MP4DQ -389.3382262 Eh
MP4SDTQ -389.4003829 Eh
MP4SDQ -389.3495435 Eh
CCSD -389.3510681 Eh
CCSD(T) -389.4020676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 0.0754 -0.1046 0.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6023 -64.0067 -63.2787 0.5070 -0.5362 1.4220

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Energies

Energy Value Units
SCF Done: -387.956966253 Eh

alpha-alpha T2 = 0.5900025372e-01 E2 = -0.1657076628e+00
alpha-beta T2 = 0.3400259011e+00 E2 = -0.9882159680e+00
beta-beta T2 = 0.5900025372e-01 E2 = -0.1657076628e+00
ANorm 0.1207487643e+01
E2 -0.1319631294e+01
EUMP2 -0.38927659754643e+03
Energy Value Units
HF -387.9569663 Eh
MP2 -389.2765975 Eh
MP3 -389.3503667 Eh
MP4D -389.3835975 Eh
MP4DQ -389.356185 Eh
MP4SDQ -389.3683332 Eh
MP4SDTQ -389.421548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1010 0.0383 -0.0918 0.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8893 -64.8858 -64.0599 0.6343 -0.5536 1.5863

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Energies

Energy Value Units
SCF Done: -387.996303797 Eh

alpha-alpha T2 = 0.6588063897e-01 E2 = -0.1905082593e+00
alpha-beta T2 = 0.3875912397e+00 E2 = -0.1221486865e+01
beta-beta T2 = 0.6588063897e-01 E2 = -0.1905082593e+00
ANorm 0.1232620184e+01
E2 -0.1602503384e+01
EUMP2 -0.38959880718034e+03
Energy Value Units
HF -387.9963038 Eh
MP2 -389.5988072 Eh
MP3 -389.6823022 Eh
MP4D -389.719131 Eh
MP4DQ -389.6781484 Eh
MP4SDQ -389.6890352 Eh
MP4SDTQ -389.7609303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.0662 -0.0939 0.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3821 -63.5592 -62.8333 0.4429 -0.4065 1.4084

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Energies

Energy Value Units
SCF Done: -388.072191273 Eh

alpha-alpha T2 = 0.7015497157e-01 E2 = -0.2206799538e+00
alpha-beta T2 = 0.4133425762e+00 E2 = -0.1679849012e+01
beta-beta T2 = 0.7015497157e-01 E2 = -0.2206799538e+00
ANorm 0.1246455984e+01
E2 -0.2121208920e+01
EUMP2 -0.39019340019253e+03
Energy Value Units
HF -388.0721913 Eh
MP2 -390.1934002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1478 0.0436 -0.0997 0.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5743 -64.3024 -63.5323 0.5900 -0.4517 1.5882

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Energies

Energy Value Units
SCF Done: -388.102199205 Eh

Energy Value Units
HF -388.1021992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1432 0.0439 -0.0997 0.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5687 -64.2919 -63.5145 0.5775 -0.4421 1.5582

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Energies

Energy Value Units
SCF Done: -388.108168016 Eh

Energy Value Units
HF -388.108168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1454 0.0442 -0.1008 0.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5698 -64.2775 -63.5000 0.5763 -0.4388 1.5558

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