GENERAL INFO

Title: 000087058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -799.744938644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 1.8016 0.0000 2.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0453 -41.7029 -57.4686 1.1674 0.0014 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -799.744967760 Eh
Zero-point correction 0.087295 Eh
Thermal correction to Energy 0.094768 Eh
Thermal correction to Enthalpy 0.095712 Eh
Thermal correction to Gibbs Free Energy 0.054644 Eh
Sum of electronic and zero-point Energies -799.657673 Eh
Sum of electronic and thermal Energies -799.650200 Eh
Sum of electronic and thermal Enthalpies -799.649256 Eh
Sum of electronic and thermal Free Energies -799.690324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7958 2.3877 0.0003 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2230 -38.5827 -57.4688 -2.7055 0.0014 -0.0004

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