GENERAL INFO

Title: Monoterpenes-42-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193060
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: -390.681546891 Eh
Zero-point correction 0.234413 Eh
Thermal correction to Energy 0.244814 Eh
Thermal correction to Enthalpy 0.245758 Eh
Thermal correction to Gibbs Free Energy 0.199722 Eh
Sum of electronic and zero-point Energies -390.447134 Eh
Sum of electronic and thermal Energies -390.436733 Eh
Sum of electronic and thermal Enthalpies -390.435789 Eh
Sum of electronic and thermal Free Energies -390.481824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0923 0.0941 0.0285 0.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9504 -62.8424 -63.2197 -0.0882 -0.2107 -0.1805

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Energies

Energy Value Units
SCF Done: -390.681546891 Eh
Zero-point correction 0.234413 Eh
Thermal correction to Energy 0.244814 Eh
Thermal correction to Enthalpy 0.245758 Eh
Thermal correction to Gibbs Free Energy 0.199722 Eh
Sum of electronic and zero-point Energies -390.447134 Eh
Sum of electronic and thermal Energies -390.436733 Eh
Sum of electronic and thermal Enthalpies -390.435789 Eh
Sum of electronic and thermal Free Energies -390.481824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0923 0.0941 0.0285 0.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9504 -62.8424 -63.2197 -0.0882 -0.2107 -0.1805

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Energies

Energy Value Units
SCF Done: -387.941405040 Eh

alpha-alpha T2 = 0.5747902348e-01 E2 = -0.1634496915e+00
alpha-beta T2 = 0.3355816928e+00 E2 = -0.9804432516e+00
beta-beta T2 = 0.5747902348e-01 E2 = -0.1634496915e+00
ANorm 0.1204383552e+01
E2 -0.1307342635e+01
EUMP2 -0.38924874767419e+03
Energy Value Units
HF -387.941405 Eh
MP2 -389.2487477 Eh
MP3 -389.3206495 Eh
MP4D -389.3543272 Eh
MP4DQ -389.3279649 Eh
MP4SDTQ -389.3915649 Eh
MP4SDQ -389.3396084 Eh
CCSD -389.3407307 Eh
CCSD(T) -389.3923572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 0.0666 0.0375 0.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9529 -63.5155 -64.5547 -0.0413 -0.2018 -0.3145

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Energies

Energy Value Units
SCF Done: -387.946225506 Eh

alpha-alpha T2 = 0.5907060827e-01 E2 = -0.1656451835e+00
alpha-beta T2 = 0.3406234726e+00 E2 = -0.9890907381e+00
beta-beta T2 = 0.5907060827e-01 E2 = -0.1656451835e+00
ANorm 0.1207793314e+01
E2 -0.1320381105e+01
EUMP2 -0.38926660661148e+03
Energy Value Units
HF -387.9462255 Eh
MP2 -389.2666066 Eh
MP3 -389.3374052 Eh
MP4D -389.3716049 Eh
MP4DQ -389.344432 Eh
MP4SDQ -389.356957 Eh
MP4SDTQ -389.4111698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1838 0.0541 0.0372 0.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6271 -64.2505 -65.3690 -0.0186 -0.2309 -0.3384

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Energies

Energy Value Units
SCF Done: -387.986758775 Eh

alpha-alpha T2 = 0.6617754465e-01 E2 = -0.1909252892e+00
alpha-beta T2 = 0.3889766180e+00 E2 = -0.1224435008e+01
beta-beta T2 = 0.6617754465e-01 E2 = -0.1909252892e+00
ANorm 0.1233422761e+01
E2 -0.1606285586e+01
EUMP2 -0.38959304436121e+03
Energy Value Units
HF -387.9867588 Eh
MP2 -389.5930444 Eh
MP3 -389.6733765 Eh
MP4D -389.7113507 Eh
MP4DQ -389.6704544 Eh
MP4SDQ -389.6816541 Eh
MP4SDTQ -389.7547991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 0.0668 0.0339 0.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5316 -63.3246 -64.0371 -0.0285 -0.2224 -0.2686

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Energies

Energy Value Units
SCF Done: -388.061234305 Eh

alpha-alpha T2 = 0.7031567138e-01 E2 = -0.2206237625e+00
alpha-beta T2 = 0.4145918049e+00 E2 = -0.1682028612e+01
beta-beta T2 = 0.7031567138e-01 E2 = -0.2206237625e+00
ANorm 0.1247085862e+01
E2 -0.2123276137e+01
EUMP2 -0.39018451044152e+03
Energy Value Units
HF -388.0612343 Eh
MP2 -390.1845104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1877 0.0625 0.0409 0.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0836 -63.8345 -64.8510 -0.0046 -0.2584 -0.3260

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Energies

Energy Value Units
SCF Done: -388.090897984 Eh

Energy Value Units
HF -388.090898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1879 0.0623 0.0415 0.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0955 -63.8521 -64.8219 -0.0050 -0.2594 -0.3202

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Energies

Energy Value Units
SCF Done: -388.096816617 Eh

Energy Value Units
HF -388.0968166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1902 0.0604 0.0419 0.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0920 -63.8412 -64.7986 -0.0026 -0.2568 -0.3172

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