GENERAL INFO

Title: 10b-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328949
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H22OSi
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1062.30740230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3967 -1.0808 -1.1092 2.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7862 -117.8276 -129.9236 -0.6112 1.3502 -1.0084

JOB |

Energies

Energy Value Units
SCF Done: -1062.30740230 Eh
Zero-point correction 0.352880 Eh
Thermal correction to Energy 0.372729 Eh
Thermal correction to Enthalpy 0.373673 Eh
Thermal correction to Gibbs Free Energy 0.304706 Eh
Sum of electronic and zero-point Energies -1061.954522 Eh
Sum of electronic and thermal Energies -1061.934673 Eh
Sum of electronic and thermal Enthalpies -1061.933729 Eh
Sum of electronic and thermal Free Energies -1062.002696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3967 -1.0808 -1.1092 2.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7862 -117.8276 -129.9236 -0.6112 1.3502 -1.0083

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