GENERAL INFO

Title: 000034964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26783
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: -3413.54253266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7191 4.2003 -0.3247 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8462 -173.5904 -177.9855 -12.7800 0.4222 -0.8176

JOB |

Energies

Energy Value Units
SCF Done: -3413.54252067 Eh
Zero-point correction 0.146015 Eh
Thermal correction to Energy 0.167010 Eh
Thermal correction to Enthalpy 0.167954 Eh
Thermal correction to Gibbs Free Energy 0.088885 Eh
Sum of electronic and zero-point Energies -3413.396505 Eh
Sum of electronic and thermal Energies -3413.375511 Eh
Sum of electronic and thermal Enthalpies -3413.374566 Eh
Sum of electronic and thermal Free Energies -3413.453635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7784 -4.8847 -0.0433 5.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6414 -163.9681 -178.0482 -11.8482 0.2715 0.2219

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