GENERAL INFO

Title: Monoterpenes-07-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193095
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: -390.713356539 Eh
Zero-point correction 0.235088 Eh
Thermal correction to Energy 0.245557 Eh
Thermal correction to Enthalpy 0.246501 Eh
Thermal correction to Gibbs Free Energy 0.199774 Eh
Sum of electronic and zero-point Energies -390.478268 Eh
Sum of electronic and thermal Energies -390.467799 Eh
Sum of electronic and thermal Enthalpies -390.466855 Eh
Sum of electronic and thermal Free Energies -390.513583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4536 -0.2747 -0.0359 0.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7354 -61.1316 -64.2517 0.6378 -0.1756 -0.2252

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Energies

Energy Value Units
SCF Done: -390.713356539 Eh
Zero-point correction 0.235088 Eh
Thermal correction to Energy 0.245557 Eh
Thermal correction to Enthalpy 0.246501 Eh
Thermal correction to Gibbs Free Energy 0.199774 Eh
Sum of electronic and zero-point Energies -390.478268 Eh
Sum of electronic and thermal Energies -390.467799 Eh
Sum of electronic and thermal Enthalpies -390.466855 Eh
Sum of electronic and thermal Free Energies -390.513583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4536 -0.2747 -0.0359 0.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7355 -61.1316 -64.2517 0.6378 -0.1756 -0.2252

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Energies

Energy Value Units
SCF Done: -387.974204020 Eh

alpha-alpha T2 = 0.5653326445e-01 E2 = -0.1604188164e+00
alpha-beta T2 = 0.3375352661e+00 E2 = -0.9742270109e+00
beta-beta T2 = 0.5653326445e-01 E2 = -0.1604188164e+00
ANorm 0.1204409314e+01
E2 -0.1295064644e+01
EUMP2 -0.38926926866370e+03
Energy Value Units
HF -387.974204 Eh
MP2 -389.2692687 Eh
MP3 -389.3475702 Eh
MP4D -389.3804424 Eh
MP4DQ -389.3534509 Eh
MP4SDTQ -389.4161216 Eh
MP4SDQ -389.3655162 Eh
CCSD -389.3673758 Eh
CCSD(T) -389.4187262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3626 -0.2484 -0.0396 0.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4446 -61.6067 -66.1390 0.5157 -0.1504 -0.2941

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Energies

Energy Value Units
SCF Done: -387.981312391 Eh

alpha-alpha T2 = 0.5825404445e-01 E2 = -0.1626655704e+00
alpha-beta T2 = 0.3428843206e+00 E2 = -0.9824750883e+00
beta-beta T2 = 0.5825404445e-01 E2 = -0.1626655704e+00
ANorm 0.1208053148e+01
E2 -0.1307806229e+01
EUMP2 -0.38928911862056e+03
Energy Value Units
HF -387.9813124 Eh
MP2 -389.2891186 Eh
MP3 -389.3661296 Eh
MP4D -389.3993674 Eh
MP4DQ -389.3715023 Eh
MP4SDQ -389.3841033 Eh
MP4SDTQ -389.4369655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 -0.2880 -0.0532 0.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4260 -62.3315 -67.4350 0.7195 -0.1998 -0.3187

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Energies

Energy Value Units
SCF Done: -388.019868898 Eh

alpha-alpha T2 = 0.6522148143e-01 E2 = -0.1873658051e+00
alpha-beta T2 = 0.3908438222e+00 E2 = -0.1215720625e+01
beta-beta T2 = 0.6522148143e-01 E2 = -0.1873658051e+00
ANorm 0.1233404550e+01
E2 -0.1590452236e+01
EUMP2 -0.38961032113336e+03
Energy Value Units
HF -388.0198689 Eh
MP2 -389.6103211 Eh
MP3 -389.6979942 Eh
MP4D -389.7347215 Eh
MP4DQ -389.6931857 Eh
MP4SDQ -389.7045692 Eh
MP4SDTQ -389.7757382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3896 -0.2597 -0.0364 0.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2554 -61.3154 -65.3880 0.5185 -0.1586 -0.2823

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Energies

Energy Value Units
SCF Done: -388.097779622 Eh

alpha-alpha T2 = 0.6960498617e-01 E2 = -0.2173953617e+00
alpha-beta T2 = 0.4170158682e+00 E2 = -0.1673791791e+01
beta-beta T2 = 0.6960498617e-01 E2 = -0.2173953617e+00
ANorm 0.1247487812e+01
E2 -0.2108582514e+01
EUMP2 -0.39020636213607e+03
Energy Value Units
HF -388.0977796 Eh
MP2 -390.2063621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5128 -0.2956 -0.0498 0.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0505 -61.8411 -66.7229 0.6889 -0.2111 -0.3117

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Energies

Energy Value Units
SCF Done: -388.128403092 Eh

Energy Value Units
HF -388.1284031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5075 -0.2961 -0.0514 0.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0930 -61.8947 -66.6149 0.6982 -0.2241 -0.3018

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Energies

Energy Value Units
SCF Done: -388.134401331 Eh

Energy Value Units
HF -388.1344013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5093 -0.2941 -0.0518 0.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0936 -61.8868 -66.5900 0.6894 -0.2243 -0.3012

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