GENERAL INFO

Title: 000290048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN6
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: -1019.36498529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9606 5.7799 -1.7772 6.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9348 -83.5673 -80.7819 2.7957 6.4140 -1.8295

JOB |

Energies

Energy Value Units
SCF Done: -1019.36500722 Eh
Zero-point correction 0.119444 Eh
Thermal correction to Energy 0.129956 Eh
Thermal correction to Enthalpy 0.130900 Eh
Thermal correction to Gibbs Free Energy 0.081679 Eh
Sum of electronic and zero-point Energies -1019.245563 Eh
Sum of electronic and thermal Energies -1019.235051 Eh
Sum of electronic and thermal Enthalpies -1019.234107 Eh
Sum of electronic and thermal Free Energies -1019.283328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7183 5.6676 2.2026 6.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4544 -84.8578 -79.4957 -5.5133 4.9831 1.1281

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