GENERAL INFO

Title: 000077651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2 O 3
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: -1103.35248540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1613 5.0107 -0.0075 7.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9945 -95.7971 -87.6670 -8.0275 -0.0337 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1103.35252153 Eh
Zero-point correction 0.143748 Eh
Thermal correction to Energy 0.156042 Eh
Thermal correction to Enthalpy 0.156986 Eh
Thermal correction to Gibbs Free Energy 0.103679 Eh
Sum of electronic and zero-point Energies -1103.208774 Eh
Sum of electronic and thermal Energies -1103.196479 Eh
Sum of electronic and thermal Enthalpies -1103.195535 Eh
Sum of electronic and thermal Free Energies -1103.248842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8717 4.1567 0.0113 7.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2020 -94.5424 -87.6667 11.3603 -0.0326 -0.0215

Report data Creative Commons License
This HTML file Creative Commons License