GENERAL INFO

Title: 000234656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2
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: -652.190006142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4687 -2.5581 1.7664 5.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5699 -84.9903 -86.6408 6.4034 -3.8670 -6.0017

JOB |

Energies

Energy Value Units
SCF Done: -652.189994279 Eh
Zero-point correction 0.212643 Eh
Thermal correction to Energy 0.225882 Eh
Thermal correction to Enthalpy 0.226826 Eh
Thermal correction to Gibbs Free Energy 0.172471 Eh
Sum of electronic and zero-point Energies -651.977351 Eh
Sum of electronic and thermal Energies -651.964113 Eh
Sum of electronic and thermal Enthalpies -651.963168 Eh
Sum of electronic and thermal Free Energies -652.017523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4849 -3.0851 0.0010 5.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9949 -78.7314 -91.7638 -6.1021 -0.0197 0.0022

Report data Creative Commons License
This HTML file Creative Commons License