GENERAL INFO

Title: 000081079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50226
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: -799.431935166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1020 3.3174 -0.0002 5.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4558 -56.5246 -58.9488 6.4353 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -799.431952386 Eh
Zero-point correction 0.075459 Eh
Thermal correction to Energy 0.082789 Eh
Thermal correction to Enthalpy 0.083733 Eh
Thermal correction to Gibbs Free Energy 0.042842 Eh
Sum of electronic and zero-point Energies -799.356493 Eh
Sum of electronic and thermal Energies -799.349164 Eh
Sum of electronic and thermal Enthalpies -799.348220 Eh
Sum of electronic and thermal Free Energies -799.389111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1198 1.2714 0.0002 5.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0512 -62.1976 -58.9491 -8.7905 -0.0005 0.0002

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