GENERAL INFO

Title: 000237892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144123
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: -1087.86710065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1453 2.7629 -0.2358 3.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6593 -105.0521 -101.8090 0.0652 1.0405 -0.1390

JOB |

Energies

Energy Value Units
SCF Done: -1087.86706841 Eh
Zero-point correction 0.218806 Eh
Thermal correction to Energy 0.232004 Eh
Thermal correction to Enthalpy 0.232948 Eh
Thermal correction to Gibbs Free Energy 0.178233 Eh
Sum of electronic and zero-point Energies -1087.648262 Eh
Sum of electronic and thermal Energies -1087.635064 Eh
Sum of electronic and thermal Enthalpies -1087.634120 Eh
Sum of electronic and thermal Free Energies -1087.688835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0224 -2.8256 0.4687 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6459 -103.2652 -102.1761 0.9000 -0.3365 0.8907

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