GENERAL INFO

Title: 000030326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1063.04738531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0898 -3.4013 0.1402 3.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8224 -106.8310 -101.3807 -16.8043 -0.6499 -2.0182

JOB |

Energies

Energy Value Units
SCF Done: -1063.04737331 Eh
Zero-point correction 0.147711 Eh
Thermal correction to Energy 0.161520 Eh
Thermal correction to Enthalpy 0.162464 Eh
Thermal correction to Gibbs Free Energy 0.105011 Eh
Sum of electronic and zero-point Energies -1062.899662 Eh
Sum of electronic and thermal Energies -1062.885854 Eh
Sum of electronic and thermal Enthalpies -1062.884910 Eh
Sum of electronic and thermal Free Energies -1062.942362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 3.3815 -0.2652 3.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2314 -107.8539 -101.2388 20.2792 -1.2185 -0.6398

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