GENERAL INFO

Title: 000215898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN6
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: -1250.09967573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0280 2.0098 0.0896 6.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2271 -105.6012 -120.6565 2.7264 0.2882 2.7666

JOB |

Energies

Energy Value Units
SCF Done: -1250.09965161 Eh
Zero-point correction 0.200087 Eh
Thermal correction to Energy 0.214947 Eh
Thermal correction to Enthalpy 0.215891 Eh
Thermal correction to Gibbs Free Energy 0.156338 Eh
Sum of electronic and zero-point Energies -1249.899564 Eh
Sum of electronic and thermal Energies -1249.884705 Eh
Sum of electronic and thermal Enthalpies -1249.883761 Eh
Sum of electronic and thermal Free Energies -1249.943314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2879 -0.9204 0.0162 6.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9299 -103.9714 -121.1060 2.3527 0.0932 -0.0454

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