GENERAL INFO

Title: 000183197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.217832834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3115 1.0034 -1.4759 1.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9794 -113.5828 -135.0928 -1.8523 4.8110 4.9042

JOB |

Energies

Energy Value Units
SCF Done: -848.217903356 Eh
Zero-point correction 0.343059 Eh
Thermal correction to Energy 0.360072 Eh
Thermal correction to Enthalpy 0.361017 Eh
Thermal correction to Gibbs Free Energy 0.298657 Eh
Sum of electronic and zero-point Energies -847.874844 Eh
Sum of electronic and thermal Energies -847.857831 Eh
Sum of electronic and thermal Enthalpies -847.856887 Eh
Sum of electronic and thermal Free Energies -847.919247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4991 0.9484 -1.4605 1.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6301 -112.8148 -134.9937 -2.3598 5.2032 4.2703

Report data Creative Commons License
This HTML file Creative Commons License