GENERAL INFO

Title: 000068528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 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: -743.324186733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 -0.0008 -2.0853 2.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9226 -61.0667 -72.2226 0.0013 6.4195 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -743.324187762 Eh
Zero-point correction 0.107350 Eh
Thermal correction to Energy 0.115916 Eh
Thermal correction to Enthalpy 0.116860 Eh
Thermal correction to Gibbs Free Energy 0.071153 Eh
Sum of electronic and zero-point Energies -743.216838 Eh
Sum of electronic and thermal Energies -743.208272 Eh
Sum of electronic and thermal Enthalpies -743.207328 Eh
Sum of electronic and thermal Free Energies -743.253035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1065 0.0003 2.0860 2.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8619 -61.0667 -71.3078 -0.0010 -7.7599 -0.0004

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