GENERAL INFO

Title: /Frequency + Opt Conformer_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492345
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: -857.972492634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7986 1.3580 1.4917 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9455 -133.5215 -139.1775 4.6799 1.8853 -4.2318

JOB |

Energies

Energy Value Units
SCF Done: -857.972492634 Eh
Zero-point correction 0.507216 Eh
Thermal correction to Energy 0.528048 Eh
Thermal correction to Enthalpy 0.528993 Eh
Thermal correction to Gibbs Free Energy 0.461573 Eh
Sum of electronic and zero-point Energies -857.465276 Eh
Sum of electronic and thermal Energies -857.444444 Eh
Sum of electronic and thermal Enthalpies -857.443500 Eh
Sum of electronic and thermal Free Energies -857.510920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7986 1.3580 1.4917 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9455 -133.5215 -139.1775 4.6799 1.8853 -4.2318

Report data Creative Commons License
This HTML file Creative Commons License