GENERAL INFO

Title: 000016375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 1 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: -238.670667490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0673 2.4000 0.0005 2.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1402 -38.0088 -46.7166 6.0489 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -238.670663304 Eh
Zero-point correction 0.060006 Eh
Thermal correction to Energy 0.065073 Eh
Thermal correction to Enthalpy 0.066018 Eh
Thermal correction to Gibbs Free Energy 0.030010 Eh
Sum of electronic and zero-point Energies -238.610657 Eh
Sum of electronic and thermal Energies -238.605590 Eh
Sum of electronic and thermal Enthalpies -238.604646 Eh
Sum of electronic and thermal Free Energies -238.640653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 -2.3699 0.0005 2.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5346 -38.4984 -46.7165 8.5458 -0.0006 -0.0009

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