GENERAL INFO

Title: 000219751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128650
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: -910.011661072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8152 0.5250 0.0013 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4831 -69.1339 -70.2555 3.8957 0.0022 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -910.011618746 Eh
Zero-point correction 0.109693 Eh
Thermal correction to Energy 0.118642 Eh
Thermal correction to Enthalpy 0.119587 Eh
Thermal correction to Gibbs Free Energy 0.074836 Eh
Sum of electronic and zero-point Energies -909.901925 Eh
Sum of electronic and thermal Energies -909.892976 Eh
Sum of electronic and thermal Enthalpies -909.892032 Eh
Sum of electronic and thermal Free Energies -909.936783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8610 -0.1285 0.0013 2.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8986 -71.0560 -70.2553 4.4775 0.0035 0.0032

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