GENERAL INFO

Title: 000232115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br3ClNO2
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: -1203.99116225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3699 -0.0006 -0.5739 0.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7196 -147.7893 -147.4644 -0.0088 -6.5158 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1203.99119296 Eh
Zero-point correction 0.167765 Eh
Thermal correction to Energy 0.187139 Eh
Thermal correction to Enthalpy 0.188084 Eh
Thermal correction to Gibbs Free Energy 0.112946 Eh
Sum of electronic and zero-point Energies -1203.823428 Eh
Sum of electronic and thermal Energies -1203.804053 Eh
Sum of electronic and thermal Enthalpies -1203.803109 Eh
Sum of electronic and thermal Free Energies -1203.878247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3412 0.0000 -0.5920 0.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0358 -147.7880 -147.0052 -0.0024 5.7304 -0.0056

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