GENERAL INFO

Title: 000188496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 2
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: -929.336010481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0939 2.2713 -1.1463 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1396 -137.9857 -138.3412 -4.9799 -7.5542 2.1227

JOB |

Energies

Energy Value Units
SCF Done: -929.335997445 Eh
Zero-point correction 0.454162 Eh
Thermal correction to Energy 0.476727 Eh
Thermal correction to Enthalpy 0.477671 Eh
Thermal correction to Gibbs Free Energy 0.404525 Eh
Sum of electronic and zero-point Energies -928.881835 Eh
Sum of electronic and thermal Energies -928.859270 Eh
Sum of electronic and thermal Enthalpies -928.858326 Eh
Sum of electronic and thermal Free Energies -928.931472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0999 -2.2865 -1.1046 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9296 -138.2836 -138.2185 -4.7959 7.5497 -2.0977

Report data Creative Commons License
This HTML file Creative Commons License