GENERAL INFO

Title: 000254820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
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: -653.403947578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 -5.5886 -0.0033 5.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5917 -97.6988 -88.6465 -2.5771 -0.0024 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -653.403946942 Eh
Zero-point correction 0.238653 Eh
Thermal correction to Energy 0.250739 Eh
Thermal correction to Enthalpy 0.251683 Eh
Thermal correction to Gibbs Free Energy 0.200630 Eh
Sum of electronic and zero-point Energies -653.165294 Eh
Sum of electronic and thermal Energies -653.153208 Eh
Sum of electronic and thermal Enthalpies -653.152264 Eh
Sum of electronic and thermal Free Energies -653.203317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 -5.5889 0.0002 5.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5854 -97.7192 -88.6465 -3.3880 0.0000 0.0009

Report data Creative Commons License
This HTML file Creative Commons License