GENERAL INFO

Title: Monoterpenes-16-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193086
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: -390.703005502 Eh
Zero-point correction 0.235627 Eh
Thermal correction to Energy 0.245378 Eh
Thermal correction to Enthalpy 0.246322 Eh
Thermal correction to Gibbs Free Energy 0.202021 Eh
Sum of electronic and zero-point Energies -390.467378 Eh
Sum of electronic and thermal Energies -390.457627 Eh
Sum of electronic and thermal Enthalpies -390.456683 Eh
Sum of electronic and thermal Free Energies -390.500984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 -0.1410 -0.2141 0.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9484 -64.3176 -62.0053 -0.1838 0.3207 -0.3855

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Energies

Energy Value Units
SCF Done: -390.703005502 Eh
Zero-point correction 0.235627 Eh
Thermal correction to Energy 0.245378 Eh
Thermal correction to Enthalpy 0.246322 Eh
Thermal correction to Gibbs Free Energy 0.202021 Eh
Sum of electronic and zero-point Energies -390.467378 Eh
Sum of electronic and thermal Energies -390.457627 Eh
Sum of electronic and thermal Enthalpies -390.456683 Eh
Sum of electronic and thermal Free Energies -390.500984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 -0.1410 -0.2142 0.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9484 -64.3176 -62.0053 -0.1838 0.3207 -0.3855

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Energies

Energy Value Units
SCF Done: -387.963513424 Eh

alpha-alpha T2 = 0.5827267376e-01 E2 = -0.1652859486e+00
alpha-beta T2 = 0.3372715900e+00 E2 = -0.9842616829e+00
beta-beta T2 = 0.5827267376e-01 E2 = -0.1652859486e+00
ANorm 0.1205743313e+01
E2 -0.1314833580e+01
EUMP2 -0.38927834700432e+03
Energy Value Units
HF -387.9635134 Eh
MP2 -389.278347 Eh
MP3 -389.3488956 Eh
MP4D -389.382365 Eh
MP4DQ -389.3553974 Eh
MP4SDTQ -389.4199569 Eh
MP4SDQ -389.3670023 Eh
CCSD -389.3682056 Eh
CCSD(T) -389.420656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2145 -0.1320 -0.1673 0.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9357 -65.6592 -62.6874 -0.3123 0.2793 -0.4162

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Energies

Energy Value Units
SCF Done: -387.968221773 Eh

alpha-alpha T2 = 0.5990304706e-01 E2 = -0.1675709107e+00
alpha-beta T2 = 0.3423061274e+00 E2 = -0.9929973683e+00
beta-beta T2 = 0.5990304706e-01 E2 = -0.1675709107e+00
ANorm 0.1209178325e+01
E2 -0.1328139190e+01
EUMP2 -0.38929636096227e+03
Energy Value Units
HF -387.9682218 Eh
MP2 -389.296361 Eh
MP3 -389.3655745 Eh
MP4D -389.3996235 Eh
MP4DQ -389.3718722 Eh
MP4SDQ -389.3843526 Eh
MP4SDTQ -389.4395649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1362 -0.1343 -0.2190 0.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8854 -66.5429 -63.4402 -0.3266 0.4208 -0.4378

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Energies

Energy Value Units
SCF Done: -388.007868314 Eh

alpha-alpha T2 = 0.6716940678e-01 E2 = -0.1932188513e+00
alpha-beta T2 = 0.3910179454e+00 E2 = -0.1229220490e+01
beta-beta T2 = 0.6716940678e-01 E2 = -0.1932188513e+00
ANorm 0.1235053343e+01
E2 -0.1615658193e+01
EUMP2 -0.38962352650686e+03
Energy Value Units
HF -388.0078683 Eh
MP2 -389.6235265 Eh
MP3 -389.7016169 Eh
MP4D -389.7395862 Eh
MP4DQ -389.6980286 Eh
MP4SDQ -389.7092803 Eh
MP4SDTQ -389.7839394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2182 -0.1240 -0.1806 0.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5734 -65.2557 -62.3337 -0.2772 0.3123 -0.4232

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Energies

Energy Value Units
SCF Done: -388.082595221 Eh

alpha-alpha T2 = 0.7134046477e-01 E2 = -0.2230835097e+00
alpha-beta T2 = 0.4164886642e+00 E2 = -0.1687144487e+01
beta-beta T2 = 0.7134046477e-01 E2 = -0.2230835097e+00
ANorm 0.1248667127e+01
E2 -0.2133311506e+01
EUMP2 -0.39021590672696e+03
Energy Value Units
HF -388.0825952 Eh
MP2 -390.2159067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 -0.1266 -0.2427 0.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3063 -66.0444 -62.9936 -0.3343 0.4827 -0.4440

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Energies

Energy Value Units
SCF Done: -388.112042515 Eh

Energy Value Units
HF -388.1120425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1408 -0.1248 -0.2414 0.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2914 -66.0361 -62.9958 -0.3268 0.4720 -0.4470

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Energies

Energy Value Units
SCF Done: -388.117945042 Eh

Energy Value Units
HF -388.117945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1391 -0.1259 -0.2413 0.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2867 -66.0149 -62.9784 -0.3290 0.4761 -0.4453

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