GENERAL INFO

Title: 000015553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 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: -1355.04105857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1956 2.0564 -0.8574 2.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2844 -70.4695 -78.4065 -12.6829 -4.6531 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1355.04108894 Eh
Zero-point correction 0.080337 Eh
Thermal correction to Energy 0.090247 Eh
Thermal correction to Enthalpy 0.091191 Eh
Thermal correction to Gibbs Free Energy 0.042997 Eh
Sum of electronic and zero-point Energies -1354.960752 Eh
Sum of electronic and thermal Energies -1354.950842 Eh
Sum of electronic and thermal Enthalpies -1354.949898 Eh
Sum of electronic and thermal Free Energies -1354.998092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4217 -2.3088 -0.9403 2.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8639 -63.2731 -78.6202 -8.1714 4.1892 -1.1955

Report data Creative Commons License
This HTML file Creative Commons License