GENERAL INFO

Title: 000078083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 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: -1205.94073383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1804 2.8295 0.0009 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1433 -60.8227 -70.2649 3.7616 0.0015 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1205.94074347 Eh
Zero-point correction 0.095994 Eh
Thermal correction to Energy 0.104094 Eh
Thermal correction to Enthalpy 0.105038 Eh
Thermal correction to Gibbs Free Energy 0.061176 Eh
Sum of electronic and zero-point Energies -1205.844750 Eh
Sum of electronic and thermal Energies -1205.836649 Eh
Sum of electronic and thermal Enthalpies -1205.835705 Eh
Sum of electronic and thermal Free Energies -1205.879568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2454 0.0010 2.7310 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2165 -70.2650 -60.5615 0.0002 1.9954 0.0037

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