GENERAL INFO

Title: 000096715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 2 Cl 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: -756.098255059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1913 -3.0827 -0.0021 3.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3967 -78.3603 -88.2630 1.5773 -0.0003 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -756.098250097 Eh
Zero-point correction 0.097115 Eh
Thermal correction to Energy 0.107089 Eh
Thermal correction to Enthalpy 0.108033 Eh
Thermal correction to Gibbs Free Energy 0.057754 Eh
Sum of electronic and zero-point Energies -756.001135 Eh
Sum of electronic and thermal Energies -755.991161 Eh
Sum of electronic and thermal Enthalpies -755.990217 Eh
Sum of electronic and thermal Free Energies -756.040496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 -0.0019 3.1004 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2195 -88.2632 -75.6470 -0.0044 4.9588 -0.0089

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