GENERAL INFO

Title: 000081053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 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: -987.697753965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1278 -5.8668 -0.0010 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3819 -78.3817 -74.2053 3.5946 -0.0004 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -987.697720516 Eh
Zero-point correction 0.088236 Eh
Thermal correction to Energy 0.098394 Eh
Thermal correction to Enthalpy 0.099338 Eh
Thermal correction to Gibbs Free Energy 0.050972 Eh
Sum of electronic and zero-point Energies -987.609485 Eh
Sum of electronic and thermal Energies -987.599326 Eh
Sum of electronic and thermal Enthalpies -987.598382 Eh
Sum of electronic and thermal Free Energies -987.646749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3971 6.7608 0.0010 7.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4306 -76.4358 -74.2043 -0.7215 0.0014 0.0021

Report data Creative Commons License
This HTML file Creative Commons License