GENERAL INFO

Title: 000121802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Br 2 N 2
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: -288.247755160 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
-81.5792 -55.6684 -62.7519 3.3797 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -288.247765278 Eh
Zero-point correction 0.028418 Eh
Thermal correction to Energy 0.036832 Eh
Thermal correction to Enthalpy 0.037776 Eh
Thermal correction to Gibbs Free Energy -0.007663 Eh
Sum of electronic and zero-point Energies -288.219347 Eh
Sum of electronic and thermal Energies -288.210933 Eh
Sum of electronic and thermal Enthalpies -288.209989 Eh
Sum of electronic and thermal Free Energies -288.255428 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
-55.2745 -81.9740 -62.7526 1.0223 0.0000 0.0003

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