GENERAL INFO

Title: 000003031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2187
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: -1242.78443836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8131 -0.0004 -0.0015 5.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3898 -68.9596 -72.3168 -0.0025 -0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1242.78443836 Eh
Zero-point correction 0.077765 Eh
Thermal correction to Energy 0.086494 Eh
Thermal correction to Enthalpy 0.087439 Eh
Thermal correction to Gibbs Free Energy 0.042963 Eh
Sum of electronic and zero-point Energies -1242.706674 Eh
Sum of electronic and thermal Energies -1242.697944 Eh
Sum of electronic and thermal Enthalpies -1242.697000 Eh
Sum of electronic and thermal Free Energies -1242.741475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 5.8131 -0.0002 5.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9596 -72.2808 -72.3168 0.0033 0.0000 0.0023

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