GENERAL INFO

Title: 000224161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8BrCl3O4
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: -1965.03155390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 -0.5038 0.2005 0.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0064 -119.5895 -123.7329 -4.4970 -15.1073 2.9694

JOB |

Energies

Energy Value Units
SCF Done: -1965.03146859 Eh
Zero-point correction 0.145380 Eh
Thermal correction to Energy 0.163812 Eh
Thermal correction to Enthalpy 0.164756 Eh
Thermal correction to Gibbs Free Energy 0.095399 Eh
Sum of electronic and zero-point Energies -1964.886088 Eh
Sum of electronic and thermal Energies -1964.867657 Eh
Sum of electronic and thermal Enthalpies -1964.866713 Eh
Sum of electronic and thermal Free Energies -1964.936070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 0.5771 -0.2151 0.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5157 -109.3794 -124.4777 11.6232 10.8001 9.9749

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