GENERAL INFO

Title: 000251650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154849
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: -951.904594607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8394 -2.8319 0.0000 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7964 -75.3486 -77.6034 -4.7231 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -951.904605535 Eh
Zero-point correction 0.115655 Eh
Thermal correction to Energy 0.124770 Eh
Thermal correction to Enthalpy 0.125714 Eh
Thermal correction to Gibbs Free Energy 0.080744 Eh
Sum of electronic and zero-point Energies -951.788951 Eh
Sum of electronic and thermal Energies -951.779836 Eh
Sum of electronic and thermal Enthalpies -951.778892 Eh
Sum of electronic and thermal Free Energies -951.823862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0451 3.6721 0.0000 4.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6439 -75.8996 -77.6043 4.7259 0.0003 0.0002

Report data Creative Commons License
This HTML file Creative Commons License