GENERAL INFO

Title: 000215381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3O2
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: -1238.16965866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1374 -3.5286 -0.0011 4.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7225 -107.0015 -115.4838 -12.1800 -0.0007 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1238.16964943 Eh
Zero-point correction 0.223083 Eh
Thermal correction to Energy 0.239123 Eh
Thermal correction to Enthalpy 0.240067 Eh
Thermal correction to Gibbs Free Energy 0.177981 Eh
Sum of electronic and zero-point Energies -1237.946566 Eh
Sum of electronic and thermal Energies -1237.930526 Eh
Sum of electronic and thermal Enthalpies -1237.929582 Eh
Sum of electronic and thermal Free Energies -1237.991668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9605 -3.6782 0.0005 4.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1500 -106.6401 -115.4831 -13.2922 0.0017 0.0030

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