GENERAL INFO

Title: 000087601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1
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: -746.572835791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7001 -3.0116 0.0009 4.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8651 -51.5878 -55.7762 -3.7623 -0.0017 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -746.572822873 Eh
Zero-point correction 0.104016 Eh
Thermal correction to Energy 0.111508 Eh
Thermal correction to Enthalpy 0.112453 Eh
Thermal correction to Gibbs Free Energy 0.069959 Eh
Sum of electronic and zero-point Energies -746.468806 Eh
Sum of electronic and thermal Energies -746.461314 Eh
Sum of electronic and thermal Enthalpies -746.460370 Eh
Sum of electronic and thermal Free Energies -746.502864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0754 2.6274 0.0009 4.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6879 -49.9540 -55.7765 -2.4249 0.0015 -0.0003

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