GENERAL INFO

Title: 000034965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Br 1 Cl 6 N 4
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: -3413.54276016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8129 2.7029 -0.2171 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7734 -172.6415 -177.9265 -6.2024 0.2983 -0.7390

JOB |

Energies

Energy Value Units
SCF Done: -3413.54272618 Eh
Zero-point correction 0.146137 Eh
Thermal correction to Energy 0.168034 Eh
Thermal correction to Enthalpy 0.168978 Eh
Thermal correction to Gibbs Free Energy 0.088420 Eh
Sum of electronic and zero-point Energies -3413.396589 Eh
Sum of electronic and thermal Energies -3413.374692 Eh
Sum of electronic and thermal Enthalpies -3413.373748 Eh
Sum of electronic and thermal Free Energies -3413.454306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7481 -2.7771 0.0105 3.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5815 -171.1758 -178.0053 5.9812 0.0813 -0.3917

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