GENERAL INFO

Title: 000056162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 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: -2909.79153484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4937 1.6724 -0.0078 3.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3512 -140.6356 -142.1492 4.9907 -0.0248 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -2909.79153455 Eh
Zero-point correction 0.136421 Eh
Thermal correction to Energy 0.154537 Eh
Thermal correction to Enthalpy 0.155481 Eh
Thermal correction to Gibbs Free Energy 0.086587 Eh
Sum of electronic and zero-point Energies -2909.655114 Eh
Sum of electronic and thermal Energies -2909.636998 Eh
Sum of electronic and thermal Enthalpies -2909.636054 Eh
Sum of electronic and thermal Free Energies -2909.704948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5060 1.6538 -0.0087 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5426 -140.8227 -142.1495 -5.1544 0.0255 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License