GENERAL INFO

Title: 000273268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O
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: -951.900270310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5713 3.0500 0.7150 5.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5866 -68.9723 -76.9770 7.7311 1.2731 -1.8937

JOB |

Energies

Energy Value Units
SCF Done: -951.900291307 Eh
Zero-point correction 0.113292 Eh
Thermal correction to Energy 0.123929 Eh
Thermal correction to Enthalpy 0.124873 Eh
Thermal correction to Gibbs Free Energy 0.075480 Eh
Sum of electronic and zero-point Energies -951.786999 Eh
Sum of electronic and thermal Energies -951.776362 Eh
Sum of electronic and thermal Enthalpies -951.775418 Eh
Sum of electronic and thermal Free Energies -951.824811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6968 -2.8199 -0.8356 5.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7607 -68.3360 -77.1508 -7.6051 -1.9755 -1.4029

Report data Creative Commons License
This HTML file Creative Commons License