GENERAL INFO

Title: 000244936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148842
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: -1087.88295326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9405 0.1233 -2.0007 2.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2148 -85.0964 -98.4185 -1.3429 -2.6844 -3.0891

JOB |

Energies

Energy Value Units
SCF Done: -1087.88295780 Eh
Zero-point correction 0.217539 Eh
Thermal correction to Energy 0.231780 Eh
Thermal correction to Enthalpy 0.232725 Eh
Thermal correction to Gibbs Free Energy 0.172743 Eh
Sum of electronic and zero-point Energies -1087.665419 Eh
Sum of electronic and thermal Energies -1087.651177 Eh
Sum of electronic and thermal Enthalpies -1087.650233 Eh
Sum of electronic and thermal Free Energies -1087.710214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1017 1.0035 -1.5365 2.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3953 -85.1277 -97.4222 -0.0614 -1.0352 3.1911

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