GENERAL INFO

Title: 000043718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
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: -769.482345165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0807 -0.0748 -0.0514 0.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3403 -98.8558 -124.0279 -0.8073 1.0382 2.1298

JOB |

Energies

Energy Value Units
SCF Done: -769.482385330 Eh
Zero-point correction 0.269746 Eh
Thermal correction to Energy 0.284495 Eh
Thermal correction to Enthalpy 0.285439 Eh
Thermal correction to Gibbs Free Energy 0.228252 Eh
Sum of electronic and zero-point Energies -769.212639 Eh
Sum of electronic and thermal Energies -769.197891 Eh
Sum of electronic and thermal Enthalpies -769.196946 Eh
Sum of electronic and thermal Free Energies -769.254133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 0.0790 -0.0488 0.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2410 -98.8741 -124.1097 -0.7797 -0.4962 -1.8302

Report data Creative Commons License
This HTML file Creative Commons License