GENERAL INFO

Title: 000001485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1245.19864012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0616 1.3441 0.7031 3.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2042 -72.4583 -72.7246 3.7196 1.5269 1.2475

JOB |

Energies

Energy Value Units
SCF Done: -1245.19861532 Eh
Zero-point correction 0.123711 Eh
Thermal correction to Energy 0.133687 Eh
Thermal correction to Enthalpy 0.134631 Eh
Thermal correction to Gibbs Free Energy 0.087469 Eh
Sum of electronic and zero-point Energies -1245.074904 Eh
Sum of electronic and thermal Energies -1245.064928 Eh
Sum of electronic and thermal Enthalpies -1245.063984 Eh
Sum of electronic and thermal Free Energies -1245.111146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9371 -1.7042 0.3807 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6833 -70.1421 -73.3152 5.4910 -0.7745 -1.3661

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