GENERAL INFO

Title: 000087213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -875.530007335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1863 2.1408 -0.0001 5.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0909 -69.0982 -70.0168 0.5486 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -875.529981339 Eh
Zero-point correction 0.085587 Eh
Thermal correction to Energy 0.094908 Eh
Thermal correction to Enthalpy 0.095852 Eh
Thermal correction to Gibbs Free Energy 0.050153 Eh
Sum of electronic and zero-point Energies -875.444395 Eh
Sum of electronic and thermal Energies -875.435074 Eh
Sum of electronic and thermal Enthalpies -875.434129 Eh
Sum of electronic and thermal Free Energies -875.479828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0491 -2.4464 0.0001 5.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1610 -68.9911 -70.0166 1.5878 -0.0003 -0.0005

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