GENERAL INFO

Title: 000081054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 Cl 1 N 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: -796.182863797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6338 0.7103 -0.0005 5.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4963 -70.1582 -75.1240 1.4360 -0.0016 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -796.182919125 Eh
Zero-point correction 0.077257 Eh
Thermal correction to Energy 0.086219 Eh
Thermal correction to Enthalpy 0.087164 Eh
Thermal correction to Gibbs Free Energy 0.041400 Eh
Sum of electronic and zero-point Energies -796.105662 Eh
Sum of electronic and thermal Energies -796.096700 Eh
Sum of electronic and thermal Enthalpies -796.095755 Eh
Sum of electronic and thermal Free Energies -796.141519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3639 5.6669 -0.0005 5.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4276 -74.2713 -75.1245 -3.4166 -0.0003 0.0022

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