GENERAL INFO

Title: /Frequency + Opt Conformer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492346
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C20H34O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -857.972588702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 1.8601 1.3156 2.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7603 -135.4478 -137.8039 2.7259 0.6492 -2.6555

JOB |

Energies

Energy Value Units
SCF Done: -857.972588702 Eh
Zero-point correction 0.507283 Eh
Thermal correction to Energy 0.528063 Eh
Thermal correction to Enthalpy 0.529007 Eh
Thermal correction to Gibbs Free Energy 0.461780 Eh
Sum of electronic and zero-point Energies -857.465306 Eh
Sum of electronic and thermal Energies -857.444525 Eh
Sum of electronic and thermal Enthalpies -857.443581 Eh
Sum of electronic and thermal Free Energies -857.510809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 1.8601 1.3156 2.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7603 -135.4478 -137.8039 2.7259 0.6492 -2.6555

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