GENERAL INFO

Title: 000015033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 Cl 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: -1163.43996328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8288 1.1382 0.0002 1.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9475 -67.5643 -77.4269 -1.7687 -0.0004 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1163.43985887 Eh
Zero-point correction 0.069320 Eh
Thermal correction to Energy 0.077736 Eh
Thermal correction to Enthalpy 0.078680 Eh
Thermal correction to Gibbs Free Energy 0.033843 Eh
Sum of electronic and zero-point Energies -1163.370539 Eh
Sum of electronic and thermal Energies -1163.362123 Eh
Sum of electronic and thermal Enthalpies -1163.361179 Eh
Sum of electronic and thermal Free Energies -1163.406016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0142 0.9764 0.0001 1.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8378 -67.7387 -77.4259 4.7495 0.0002 0.0007

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