GENERAL INFO

Title: 000221099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN4
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: -910.011094193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8873 0.6673 0.0002 5.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9686 -71.5205 -70.4278 7.5877 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -910.011033776 Eh
Zero-point correction 0.109876 Eh
Thermal correction to Energy 0.118889 Eh
Thermal correction to Enthalpy 0.119833 Eh
Thermal correction to Gibbs Free Energy 0.074838 Eh
Sum of electronic and zero-point Energies -909.901158 Eh
Sum of electronic and thermal Energies -909.892145 Eh
Sum of electronic and thermal Enthalpies -909.891201 Eh
Sum of electronic and thermal Free Energies -909.936195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7038 -1.6044 0.0002 5.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3910 -69.3288 -70.4270 8.1139 -0.0004 0.0009

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