GENERAL INFO

Title: 000179409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1509.68912253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 0.0000 0.0000 0.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9810 -105.6583 -110.5184 0.0023 0.0086 -10.1911

JOB |

Energies

Energy Value Units
SCF Done: -1509.68917504 Eh
Zero-point correction 0.149083 Eh
Thermal correction to Energy 0.162561 Eh
Thermal correction to Enthalpy 0.163505 Eh
Thermal correction to Gibbs Free Energy 0.106158 Eh
Sum of electronic and zero-point Energies -1509.540092 Eh
Sum of electronic and thermal Energies -1509.526614 Eh
Sum of electronic and thermal Enthalpies -1509.525670 Eh
Sum of electronic and thermal Free Energies -1509.583017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 0.0000 0.0000 0.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9813 -97.7931 -118.3823 -0.0002 0.0000 -1.9490

Report data Creative Commons License
This HTML file Creative Commons License