GENERAL INFO

Title: 000070110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 Cl 1 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: -759.361047577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7348 2.6865 0.0010 3.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3311 -60.9140 -73.3297 3.3903 0.0029 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -759.361042938 Eh
Zero-point correction 0.095555 Eh
Thermal correction to Energy 0.104179 Eh
Thermal correction to Enthalpy 0.105123 Eh
Thermal correction to Gibbs Free Energy 0.060726 Eh
Sum of electronic and zero-point Energies -759.265488 Eh
Sum of electronic and thermal Energies -759.256864 Eh
Sum of electronic and thermal Enthalpies -759.255920 Eh
Sum of electronic and thermal Free Energies -759.300317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9158 3.3204 -0.0010 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5988 -56.1521 -73.3294 -1.1346 0.0017 -0.0027

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