GENERAL INFO

Title: 000114868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 1 Cl 1 N 1 O 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: -1139.14778494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 -2.0264 -0.9834 2.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8158 -103.0889 -119.1726 1.6862 -2.9319 -0.2777

JOB |

Energies

Energy Value Units
SCF Done: -1139.14779800 Eh
Zero-point correction 0.158193 Eh
Thermal correction to Energy 0.173424 Eh
Thermal correction to Enthalpy 0.174368 Eh
Thermal correction to Gibbs Free Energy 0.113512 Eh
Sum of electronic and zero-point Energies -1138.989605 Eh
Sum of electronic and thermal Energies -1138.974374 Eh
Sum of electronic and thermal Enthalpies -1138.973430 Eh
Sum of electronic and thermal Free Energies -1139.034286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 1.9226 -1.1869 2.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7077 -100.2832 -119.1020 2.2551 2.1455 -2.3002

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