GENERAL INFO

Title: 000296408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4Br4N2
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: -315.049419094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6863 -98.0420 -93.3252 0.0000 0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -315.049419094 Eh
Zero-point correction 0.033168 Eh
Thermal correction to Energy 0.043474 Eh
Thermal correction to Enthalpy 0.044418 Eh
Thermal correction to Gibbs Free Energy -0.007713 Eh
Sum of electronic and zero-point Energies -315.016251 Eh
Sum of electronic and thermal Energies -315.005945 Eh
Sum of electronic and thermal Enthalpies -315.005001 Eh
Sum of electronic and thermal Free Energies -315.057132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6862 -98.0419 -93.3252 0.0000 0.0016 0.0001

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