GENERAL INFO

Title: Monoterpenes-48-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193054
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: -390.672365787 Eh
Zero-point correction 0.234386 Eh
Thermal correction to Energy 0.244762 Eh
Thermal correction to Enthalpy 0.245706 Eh
Thermal correction to Gibbs Free Energy 0.199122 Eh
Sum of electronic and zero-point Energies -390.437980 Eh
Sum of electronic and thermal Energies -390.427604 Eh
Sum of electronic and thermal Enthalpies -390.426660 Eh
Sum of electronic and thermal Free Energies -390.473244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3975 0.0000 -0.4207 0.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5058 -62.4351 -62.2183 0.0000 0.0807 -0.0000

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Energies

Energy Value Units
SCF Done: -390.672365787 Eh
Zero-point correction 0.234386 Eh
Thermal correction to Energy 0.244762 Eh
Thermal correction to Enthalpy 0.245706 Eh
Thermal correction to Gibbs Free Energy 0.199122 Eh
Sum of electronic and zero-point Energies -390.437980 Eh
Sum of electronic and thermal Energies -390.427604 Eh
Sum of electronic and thermal Enthalpies -390.426660 Eh
Sum of electronic and thermal Free Energies -390.473244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3975 -0.0000 -0.4207 0.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5059 -62.4351 -62.2183 -0.0000 0.0807 0.0000

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Energies

Energy Value Units
SCF Done: -387.932415225 Eh

alpha-alpha T2 = 0.5692208442e-01 E2 = -0.1622901236e+00
alpha-beta T2 = 0.3346370490e+00 E2 = -0.9776712601e+00
beta-beta T2 = 0.5692208442e-01 E2 = -0.1622901236e+00
ANorm 0.1203528653e+01
E2 -0.1302251507e+01
EUMP2 -0.38923466673267e+03
Energy Value Units
HF -387.9324152 Eh
MP2 -389.2346667 Eh
MP3 -389.3101552 Eh
MP4D -389.3430584 Eh
MP4DQ -389.316908 Eh
MP4SDTQ -389.3786022 Eh
MP4SDQ -389.3282567 Eh
CCSD -389.3298014 Eh
CCSD(T) -389.3804894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3516 -0.0000 -0.4042 0.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4810 -63.3673 -63.1389 -0.0000 -0.2360 0.0000

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Energies

Energy Value Units
SCF Done: -387.938365006 Eh

alpha-alpha T2 = 0.5861884153e-01 E2 = -0.1645972037e+00
alpha-beta T2 = 0.3398291004e+00 E2 = -0.9863205194e+00
beta-beta T2 = 0.5861884153e-01 E2 = -0.1645972037e+00
ANorm 0.1207090213e+01
E2 -0.1315514927e+01
EUMP2 -0.38925387993243e+03
Energy Value Units
HF -387.938365 Eh
MP2 -389.2538799 Eh
MP3 -389.3280477 Eh
MP4D -389.3614057 Eh
MP4DQ -389.3344215 Eh
MP4SDQ -389.3465682 Eh
MP4SDTQ -389.3992124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4587 -0.0000 -0.4592 0.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9383 -64.1253 -63.9610 -0.0000 -0.3437 0.0000

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Energies

Energy Value Units
SCF Done: -387.978160948 Eh

alpha-alpha T2 = 0.6548544238e-01 E2 = -0.1894027310e+00
alpha-beta T2 = 0.3877081023e+00 E2 = -0.1220187485e+01
beta-beta T2 = 0.6548544238e-01 E2 = -0.1894027310e+00
ANorm 0.1232346943e+01
E2 -0.1598992947e+01
EUMP2 -0.38957715389510e+03
Energy Value Units
HF -387.9781609 Eh
MP2 -389.5771539 Eh
MP3 -389.6616994 Eh
MP4D -389.6986107 Eh
MP4DQ -389.6579803 Eh
MP4SDQ -389.6688566 Eh
MP4SDTQ -389.7399991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3751 -0.0000 -0.4315 0.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2703 -63.0514 -62.6432 -0.0000 -0.1822 0.0000

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Energies

Energy Value Units
SCF Done: -388.054053540 Eh

alpha-alpha T2 = 0.6971256795e-01 E2 = -0.2193317548e+00
alpha-beta T2 = 0.4133298247e+00 E2 = -0.1677860122e+01
beta-beta T2 = 0.6971256795e-01 E2 = -0.2193317548e+00
ANorm 0.1246095887e+01
E2 -0.2116523632e+01
EUMP2 -0.39017057717216e+03
Energy Value Units
HF -388.0540535 Eh
MP2 -390.1705772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4892 -0.0000 -0.4881 0.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6053 -63.7118 -63.4200 -0.0000 -0.2506 0.0000

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Energies

Energy Value Units
SCF Done: -388.083896374 Eh

Energy Value Units
HF -388.0838964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4821 -0.0000 -0.4900 0.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5771 -63.7299 -63.3787 -0.0000 -0.2598 0.0000

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Energies

Energy Value Units
SCF Done: -388.089887733 Eh

Energy Value Units
HF -388.0898877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4822 -0.0000 -0.4908 0.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5661 -63.7176 -63.3650 -0.0000 -0.2583 0.0000

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