GENERAL INFO

Title: 000035157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 6 N 3
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: -474.376134684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -2.5277 -0.0747 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3428 -133.3423 -138.1599 0.0452 1.3097 0.3118

JOB |

Energies

Energy Value Units
SCF Done: -474.376136955 Eh
Zero-point correction 0.082568 Eh
Thermal correction to Energy 0.098988 Eh
Thermal correction to Enthalpy 0.099932 Eh
Thermal correction to Gibbs Free Energy 0.032065 Eh
Sum of electronic and zero-point Energies -474.293569 Eh
Sum of electronic and thermal Energies -474.277149 Eh
Sum of electronic and thermal Enthalpies -474.276205 Eh
Sum of electronic and thermal Free Energies -474.344072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 2.5276 0.0755 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3340 -130.0840 -138.1684 -0.0627 -1.3466 0.3606

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