GENERAL INFO

Title: 000021394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 Cl 1 O 1
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: -791.983686778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3320 1.5701 0.0000 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5370 -78.4625 -85.6391 4.9330 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -791.983685829 Eh
Zero-point correction 0.072381 Eh
Thermal correction to Energy 0.082234 Eh
Thermal correction to Enthalpy 0.083178 Eh
Thermal correction to Gibbs Free Energy 0.034552 Eh
Sum of electronic and zero-point Energies -791.911305 Eh
Sum of electronic and thermal Energies -791.901452 Eh
Sum of electronic and thermal Enthalpies -791.900508 Eh
Sum of electronic and thermal Free Energies -791.949133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5724 -0.3206 0.0000 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4444 -83.8263 -85.6391 -4.3552 0.0000 -0.0001

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