GENERAL INFO

Title: 000256466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3
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: -1087.85621144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3685 -1.6184 0.3974 6.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3863 -94.4864 -95.7597 3.3198 8.5141 2.4574

JOB |

Energies

Energy Value Units
SCF Done: -1087.85620828 Eh
Zero-point correction 0.219718 Eh
Thermal correction to Energy 0.232904 Eh
Thermal correction to Enthalpy 0.233848 Eh
Thermal correction to Gibbs Free Energy 0.178200 Eh
Sum of electronic and zero-point Energies -1087.636491 Eh
Sum of electronic and thermal Energies -1087.623304 Eh
Sum of electronic and thermal Enthalpies -1087.622360 Eh
Sum of electronic and thermal Free Energies -1087.678009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3715 -1.5455 -0.5926 6.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8825 -94.5104 -95.1849 -2.7407 8.4837 -2.7498

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