GENERAL INFO

Title: 000118424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2
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: -799.430987766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1218 5.0122 0.0005 5.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3057 -55.0839 -58.9713 0.2074 0.0011 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -799.430989268 Eh
Zero-point correction 0.075231 Eh
Thermal correction to Energy 0.082585 Eh
Thermal correction to Enthalpy 0.083529 Eh
Thermal correction to Gibbs Free Energy 0.042506 Eh
Sum of electronic and zero-point Energies -799.355758 Eh
Sum of electronic and thermal Energies -799.348404 Eh
Sum of electronic and thermal Enthalpies -799.347460 Eh
Sum of electronic and thermal Free Energies -799.388483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7660 5.6346 0.0005 5.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0440 -54.7239 -58.9708 5.5175 0.0014 -0.0003

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