GENERAL INFO

Title: 000160793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -876.735825814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6810 -0.0109 0.0004 6.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8304 -64.4193 -72.3123 -2.7543 -0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -876.735783264 Eh
Zero-point correction 0.110299 Eh
Thermal correction to Energy 0.118445 Eh
Thermal correction to Enthalpy 0.119389 Eh
Thermal correction to Gibbs Free Energy 0.076665 Eh
Sum of electronic and zero-point Energies -876.625484 Eh
Sum of electronic and thermal Energies -876.617338 Eh
Sum of electronic and thermal Enthalpies -876.616394 Eh
Sum of electronic and thermal Free Energies -876.659119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1916 -2.5092 0.0004 6.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5731 -68.8585 -72.3112 -6.3054 -0.0007 0.0007

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