GENERAL INFO

Title: 000190253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 4 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: -338.299675377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6844 -3.4190 -0.0013 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3684 -89.6476 -104.8586 6.5592 0.0037 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -338.299692404 Eh
Zero-point correction 0.074725 Eh
Thermal correction to Energy 0.086690 Eh
Thermal correction to Enthalpy 0.087635 Eh
Thermal correction to Gibbs Free Energy 0.032985 Eh
Sum of electronic and zero-point Energies -338.224968 Eh
Sum of electronic and thermal Energies -338.213002 Eh
Sum of electronic and thermal Enthalpies -338.212058 Eh
Sum of electronic and thermal Free Energies -338.266707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5397 4.0651 -0.0013 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2525 -81.2463 -104.8584 5.1919 -0.0028 -0.0044

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