GENERAL INFO

Title: 000249775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClN3
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: -854.703466432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9341 -4.1007 0.0004 6.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8836 -64.6600 -66.2070 -5.6752 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -854.703473360 Eh
Zero-point correction 0.093218 Eh
Thermal correction to Energy 0.100516 Eh
Thermal correction to Enthalpy 0.101461 Eh
Thermal correction to Gibbs Free Energy 0.060663 Eh
Sum of electronic and zero-point Energies -854.610255 Eh
Sum of electronic and thermal Energies -854.602957 Eh
Sum of electronic and thermal Enthalpies -854.602013 Eh
Sum of electronic and thermal Free Energies -854.642810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7944 -5.1732 0.0004 6.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5963 -68.6818 -66.2069 -3.2692 0.0001 0.0008

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