GENERAL INFO

Title: 000121192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92588
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: -875.530508468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7826 -1.1397 -0.0001 1.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8119 -61.0343 -70.0423 -1.6584 -0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -875.530501335 Eh
Zero-point correction 0.085739 Eh
Thermal correction to Energy 0.095034 Eh
Thermal correction to Enthalpy 0.095979 Eh
Thermal correction to Gibbs Free Energy 0.050347 Eh
Sum of electronic and zero-point Energies -875.444762 Eh
Sum of electronic and thermal Energies -875.435467 Eh
Sum of electronic and thermal Enthalpies -875.434523 Eh
Sum of electronic and thermal Free Energies -875.480154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9298 -1.0226 -0.0001 1.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1675 -61.7201 -70.0432 -7.6927 0.0000 -0.0009

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