GENERAL INFO

Title: /Frequency + Opt Conformer_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492349
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: -857.972887590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3091 -1.2560 1.0211 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1220 -134.8508 -136.3330 -3.7837 0.6133 1.7574

JOB |

Energies

Energy Value Units
SCF Done: -857.972887590 Eh
Zero-point correction 0.507284 Eh
Thermal correction to Energy 0.528073 Eh
Thermal correction to Enthalpy 0.529017 Eh
Thermal correction to Gibbs Free Energy 0.461661 Eh
Sum of electronic and zero-point Energies -857.465603 Eh
Sum of electronic and thermal Energies -857.444815 Eh
Sum of electronic and thermal Enthalpies -857.443871 Eh
Sum of electronic and thermal Free Energies -857.511227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3091 -1.2560 1.0211 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1220 -134.8508 -136.3330 -3.7837 0.6133 1.7574

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