GENERAL INFO

Title: Monoterpenes-47-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193055
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: -390.674020462 Eh
Zero-point correction 0.235029 Eh
Thermal correction to Energy 0.244909 Eh
Thermal correction to Enthalpy 0.245853 Eh
Thermal correction to Gibbs Free Energy 0.200583 Eh
Sum of electronic and zero-point Energies -390.438992 Eh
Sum of electronic and thermal Energies -390.429112 Eh
Sum of electronic and thermal Enthalpies -390.428168 Eh
Sum of electronic and thermal Free Energies -390.473437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1809 -0.3116 0.0730 0.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8359 -63.0749 -63.3916 -0.7711 0.3752 -0.4545

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Energies

Energy Value Units
SCF Done: -390.674020462 Eh
Zero-point correction 0.235029 Eh
Thermal correction to Energy 0.244909 Eh
Thermal correction to Enthalpy 0.245853 Eh
Thermal correction to Gibbs Free Energy 0.200583 Eh
Sum of electronic and zero-point Energies -390.438992 Eh
Sum of electronic and thermal Energies -390.429112 Eh
Sum of electronic and thermal Enthalpies -390.428168 Eh
Sum of electronic and thermal Free Energies -390.473437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1809 -0.3116 0.0730 0.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8358 -63.0749 -63.3916 -0.7711 0.3752 -0.4545

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Energies

Energy Value Units
SCF Done: -387.935503299 Eh

alpha-alpha T2 = 0.5742353036e-01 E2 = -0.1634089628e+00
alpha-beta T2 = 0.3367304458e+00 E2 = -0.9817295444e+00
beta-beta T2 = 0.5742353036e-01 E2 = -0.1634089628e+00
ANorm 0.1204814304e+01
E2 -0.1308547470e+01
EUMP2 -0.38924405076920e+03
Energy Value Units
HF -387.9355033 Eh
MP2 -389.2440508 Eh
MP3 -389.3173023 Eh
MP4D -389.3507026 Eh
MP4DQ -389.3243613 Eh
MP4SDTQ -389.3874834 Eh
MP4SDQ -389.335906 Eh
CCSD -389.3373328 Eh
CCSD(T) -389.3890367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1816 -0.2917 0.0702 0.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6749 -63.8192 -64.6386 -0.4884 0.4524 -0.6420

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Energies

Energy Value Units
SCF Done: -387.940864900 Eh

alpha-alpha T2 = 0.5908537985e-01 E2 = -0.1657016882e+00
alpha-beta T2 = 0.3418951860e+00 E2 = -0.9905270705e+00
beta-beta T2 = 0.5908537985e-01 E2 = -0.1657016882e+00
ANorm 0.1208331886e+01
E2 -0.1321930447e+01
EUMP2 -0.38926279534680e+03
Energy Value Units
HF -387.9408649 Eh
MP2 -389.2627953 Eh
MP3 -389.3348255 Eh
MP4D -389.3687311 Eh
MP4DQ -389.3415528 Eh
MP4SDQ -389.3539538 Eh
MP4SDTQ -389.4078161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2737 -0.3373 0.0982 0.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6331 -64.5767 -65.6335 -0.5842 0.5986 -0.6922

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Energies

Energy Value Units
SCF Done: -387.980579863 Eh

alpha-alpha T2 = 0.6615604074e-01 E2 = -0.1909689043e+00
alpha-beta T2 = 0.3902318847e+00 E2 = -0.1225792037e+01
beta-beta T2 = 0.6615604074e-01 E2 = -0.1909689043e+00
ANorm 0.1233914084e+01
E2 -0.1607729846e+01
EUMP2 -0.38958830970853e+03
Energy Value Units
HF -387.9805799 Eh
MP2 -389.5883097 Eh
MP3 -389.6699433 Eh
MP4D -389.7076186 Eh
MP4DQ -389.6667058 Eh
MP4SDQ -389.6777916 Eh
MP4SDTQ -389.7505621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 -0.3148 0.0718 0.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3744 -63.5614 -64.1532 -0.5693 0.4288 -0.5969

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Energies

Energy Value Units
SCF Done: -388.055938062 Eh

alpha-alpha T2 = 0.7035467143e-01 E2 = -0.2208112227e+00
alpha-beta T2 = 0.4158222606e+00 E2 = -0.1683665653e+01
beta-beta T2 = 0.7035467143e-01 E2 = -0.2208112227e+00
ANorm 0.1247610357e+01
E2 -0.2125288098e+01
EUMP2 -0.39018122616020e+03
Energy Value Units
HF -388.0559381 Eh
MP2 -390.1812262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2747 -0.3597 0.1093 0.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2941 -64.1132 -65.1031 -0.6804 0.5807 -0.6837

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Energies

Energy Value Units
SCF Done: -388.085468305 Eh

Energy Value Units
HF -388.0854683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2718 -0.3598 0.1058 0.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2847 -64.1296 -65.0684 -0.6809 0.5614 -0.6729

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Energies

Energy Value Units
SCF Done: -388.091375397 Eh

Energy Value Units
HF -388.0913754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 -0.3597 0.1057 0.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2807 -64.1122 -65.0469 -0.6755 0.5588 -0.6727

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