GENERAL INFO

Title: Monoterpenes-30-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193072
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: -390.689546387 Eh
Zero-point correction 0.235093 Eh
Thermal correction to Energy 0.245045 Eh
Thermal correction to Enthalpy 0.245989 Eh
Thermal correction to Gibbs Free Energy 0.200821 Eh
Sum of electronic and zero-point Energies -390.454453 Eh
Sum of electronic and thermal Energies -390.444502 Eh
Sum of electronic and thermal Enthalpies -390.443557 Eh
Sum of electronic and thermal Free Energies -390.488725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6590 0.0310 0.0758 0.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2957 -61.1878 -63.2875 -0.3165 0.1230 1.5889

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Energies

Energy Value Units
SCF Done: -390.689546387 Eh
Zero-point correction 0.235093 Eh
Thermal correction to Energy 0.245045 Eh
Thermal correction to Enthalpy 0.245989 Eh
Thermal correction to Gibbs Free Energy 0.200821 Eh
Sum of electronic and zero-point Energies -390.454453 Eh
Sum of electronic and thermal Energies -390.444502 Eh
Sum of electronic and thermal Enthalpies -390.443557 Eh
Sum of electronic and thermal Free Energies -390.488725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6590 0.0310 0.0758 0.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2957 -61.1878 -63.2875 -0.3165 0.1230 1.5889

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Energies

Energy Value Units
SCF Done: -387.951655310 Eh

alpha-alpha T2 = 0.5711853149e-01 E2 = -0.1630607549e+00
alpha-beta T2 = 0.3346194086e+00 E2 = -0.9788982305e+00
beta-beta T2 = 0.5711853149e-01 E2 = -0.1630607549e+00
ANorm 0.1203684540e+01
E2 -0.1305019740e+01
EUMP2 -0.38925667505041e+03
Energy Value Units
HF -387.9516553 Eh
MP2 -389.2566751 Eh
MP3 -389.3312195 Eh
MP4D -389.3640953 Eh
MP4DQ -389.3378805 Eh
MP4SDTQ -389.3999843 Eh
MP4SDQ -389.349295 Eh
CCSD -389.3506907 Eh
CCSD(T) -389.4016773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6125 0.0261 0.0594 0.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9384 -62.0879 -64.5114 -0.2632 0.0955 1.8147

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Energies

Energy Value Units
SCF Done: -387.958012049 Eh

alpha-alpha T2 = 0.5896721804e-01 E2 = -0.1655684996e+00
alpha-beta T2 = 0.3402547462e+00 E2 = -0.9882310129e+00
beta-beta T2 = 0.5896721804e-01 E2 = -0.1655684996e+00
ANorm 0.1207555043e+01
E2 -0.1319368012e+01
EUMP2 -0.38927738006156e+03
Energy Value Units
HF -387.958012 Eh
MP2 -389.2773801 Eh
MP3 -389.3504704 Eh
MP4D -389.3838604 Eh
MP4DQ -389.3567452 Eh
MP4SDQ -389.3689436 Eh
MP4SDTQ -389.4220902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7133 0.0268 0.0485 0.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1691 -62.8004 -65.6451 -0.3293 0.1283 2.0102

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Energies

Energy Value Units
SCF Done: -387.996422098 Eh

alpha-alpha T2 = 0.6584311066e-01 E2 = -0.1904197629e+00
alpha-beta T2 = 0.3879771886e+00 E2 = -0.1221840632e+01
beta-beta T2 = 0.6584311066e-01 E2 = -0.1904197629e+00
ANorm 0.1232746288e+01
E2 -0.1602680158e+01
EUMP2 -0.38959910225545e+03
Energy Value Units
HF -387.9964221 Eh
MP2 -389.5991023 Eh
MP3 -389.6823128 Eh
MP4D -389.7193409 Eh
MP4DQ -389.6786219 Eh
MP4SDQ -389.6895129 Eh
MP4SDTQ -389.7612413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6499 0.0184 0.0564 0.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7373 -61.7505 -64.0517 -0.3011 0.1296 1.7601

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Energies

Energy Value Units
SCF Done: -388.073245786 Eh

alpha-alpha T2 = 0.7017307870e-01 E2 = -0.2205826098e+00
alpha-beta T2 = 0.4138359542e+00 E2 = -0.1680189314e+01
beta-beta T2 = 0.7017307870e-01 E2 = -0.2205826098e+00
ANorm 0.1246668405e+01
E2 -0.2121354534e+01
EUMP2 -0.39019460031993e+03
Energy Value Units
HF -388.0732458 Eh
MP2 -390.1946003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7585 0.0219 0.0457 0.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7509 -62.4371 -65.0738 -0.3572 0.1425 1.9036

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Energies

Energy Value Units
SCF Done: -388.103060651 Eh

Energy Value Units
HF -388.1030607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7561 0.0199 0.0486 0.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7448 -62.4269 -65.0431 -0.3578 0.1472 1.9127

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Energies

Energy Value Units
SCF Done: -388.109036876 Eh

Energy Value Units
HF -388.1090369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7550 0.0205 0.0485 0.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7276 -62.4245 -65.0229 -0.3574 0.1472 1.8995

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