GENERAL INFO

Title: 000199063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 6
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: -1252.47581972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8069 -0.5754 -0.0685 3.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0628 -112.4273 -122.0685 13.9280 -1.0855 -0.6543

JOB |

Energies

Energy Value Units
SCF Done: -1252.47583718 Eh
Zero-point correction 0.240142 Eh
Thermal correction to Energy 0.258466 Eh
Thermal correction to Enthalpy 0.259410 Eh
Thermal correction to Gibbs Free Energy 0.191946 Eh
Sum of electronic and zero-point Energies -1252.235695 Eh
Sum of electronic and thermal Energies -1252.217371 Eh
Sum of electronic and thermal Enthalpies -1252.216427 Eh
Sum of electronic and thermal Free Energies -1252.283891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8283 -0.4117 -0.0040 3.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5824 -111.0857 -122.1123 -14.3771 0.0559 0.0186

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