GENERAL INFO

Title: Monoterpenes-12-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193090
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: -390.707239287 Eh
Zero-point correction 0.234153 Eh
Thermal correction to Energy 0.244999 Eh
Thermal correction to Enthalpy 0.245943 Eh
Thermal correction to Gibbs Free Energy 0.198444 Eh
Sum of electronic and zero-point Energies -390.473086 Eh
Sum of electronic and thermal Energies -390.462241 Eh
Sum of electronic and thermal Enthalpies -390.461296 Eh
Sum of electronic and thermal Free Energies -390.508795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 0.1044 -0.0974 0.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8386 -61.1755 -64.0749 -0.6198 1.3338 0.0156

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Energies

Energy Value Units
SCF Done: -390.707239287 Eh
Zero-point correction 0.234153 Eh
Thermal correction to Energy 0.244999 Eh
Thermal correction to Enthalpy 0.245943 Eh
Thermal correction to Gibbs Free Energy 0.198444 Eh
Sum of electronic and zero-point Energies -390.473086 Eh
Sum of electronic and thermal Energies -390.462241 Eh
Sum of electronic and thermal Enthalpies -390.461296 Eh
Sum of electronic and thermal Free Energies -390.508795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 0.1044 -0.0974 0.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8386 -61.1755 -64.0749 -0.6198 1.3338 0.0156

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Energies

Energy Value Units
SCF Done: -387.968444930 Eh

alpha-alpha T2 = 0.5692973741e-01 E2 = -0.1609195409e+00
alpha-beta T2 = 0.3386858684e+00 E2 = -0.9758555792e+00
beta-beta T2 = 0.5692973741e-01 E2 = -0.1609195409e+00
ANorm 0.1205215891e+01
E2 -0.1297694661e+01
EUMP2 -0.38926613959064e+03
Energy Value Units
HF -387.9684449 Eh
MP2 -389.2661396 Eh
MP3 -389.3434449 Eh
MP4D -389.3765219 Eh
MP4DQ -389.3493701 Eh
MP4SDTQ -389.4123947 Eh
MP4SDQ -389.3613239 Eh
CCSD -389.3631694 Eh
CCSD(T) -389.4148069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0809 0.0780 -0.0985 0.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9148 -61.7645 -65.7270 -0.5454 1.7626 0.1710

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Energies

Energy Value Units
SCF Done: -387.975257896 Eh

alpha-alpha T2 = 0.5878226144e-01 E2 = -0.1633814560e+00
alpha-beta T2 = 0.3443453813e+00 E2 = -0.9848108340e+00
beta-beta T2 = 0.5878226144e-01 E2 = -0.1633814560e+00
ANorm 0.1209094663e+01
E2 -0.1311573746e+01
EUMP2 -0.38928683164166e+03
Energy Value Units
HF -387.9752579 Eh
MP2 -389.2868316 Eh
MP3 -389.3627244 Eh
MP4D -389.3962256 Eh
MP4DQ -389.3681366 Eh
MP4SDQ -389.3806958 Eh
MP4SDTQ -389.4341756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1830 0.1870 -0.0307 0.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7520 -62.7700 -66.9707 -0.6614 2.0077 0.0339

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Energies

Energy Value Units
SCF Done: -388.013437760 Eh

alpha-alpha T2 = 0.6572841505e-01 E2 = -0.1879782428e+00
alpha-beta T2 = 0.3924219031e+00 E2 = -0.1217814918e+01
beta-beta T2 = 0.6572841505e-01 E2 = -0.1879782428e+00
ANorm 0.1234454832e+01
E2 -0.1593771404e+01
EUMP2 -0.38960720916334e+03
Energy Value Units
HF -388.0134378 Eh
MP2 -389.6072092 Eh
MP3 -389.6935764 Eh
MP4D -389.7306274 Eh
MP4DQ -389.6888472 Eh
MP4SDQ -389.7001808 Eh
MP4SDTQ -389.7720473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0710 0.0817 -0.0991 0.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5235 -61.4680 -65.1523 -0.6257 1.6549 0.1251

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Energies

Energy Value Units
SCF Done: -388.091136052 Eh

alpha-alpha T2 = 0.7013013853e-01 E2 = -0.2180960998e+00
alpha-beta T2 = 0.4185539058e+00 E2 = -0.1676067921e+01
beta-beta T2 = 0.7013013853e-01 E2 = -0.2180960998e+00
ANorm 0.1248524803e+01
E2 -0.2112260120e+01
EUMP2 -0.39020339617279e+03
Energy Value Units
HF -388.0911361 Eh
MP2 -390.2033962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1829 0.1959 -0.0265 0.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2037 -62.3719 -66.3828 -0.7291 1.9748 -0.0166

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Energies

Energy Value Units
SCF Done: -388.121454766 Eh

Energy Value Units
HF -388.1214548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1835 0.1958 -0.0295 0.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2038 -62.3829 -66.3261 -0.7323 1.9336 -0.0081

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Energies

Energy Value Units
SCF Done: -388.127452404 Eh

Energy Value Units
HF -388.1274524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 0.1984 -0.0295 0.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1971 -62.3827 -66.3073 -0.7338 1.9280 -0.0134

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