GENERAL INFO

Title: 000081050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1242.78739415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4813 0.9567 0.0006 3.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3798 -63.6547 -72.2869 -1.6633 0.0011 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1242.78739402 Eh
Zero-point correction 0.077777 Eh
Thermal correction to Energy 0.086515 Eh
Thermal correction to Enthalpy 0.087459 Eh
Thermal correction to Gibbs Free Energy 0.042865 Eh
Sum of electronic and zero-point Energies -1242.709617 Eh
Sum of electronic and thermal Energies -1242.700879 Eh
Sum of electronic and thermal Enthalpies -1242.699935 Eh
Sum of electronic and thermal Free Energies -1242.744529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5766 -0.4896 0.0006 3.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4660 -64.1861 -72.2878 -5.7111 -0.0010 -0.0021

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