GENERAL INFO

Title: 000016253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Br 3 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: -264.225763789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5460 4.0326 -0.0002 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6858 -70.4508 -75.0808 -3.5604 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -264.225766384 Eh
Zero-point correction 0.039569 Eh
Thermal correction to Energy 0.047662 Eh
Thermal correction to Enthalpy 0.048606 Eh
Thermal correction to Gibbs Free Energy 0.002772 Eh
Sum of electronic and zero-point Energies -264.186198 Eh
Sum of electronic and thermal Energies -264.178104 Eh
Sum of electronic and thermal Enthalpies -264.177160 Eh
Sum of electronic and thermal Free Energies -264.222995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6784 4.0126 -0.0002 4.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1551 -70.9098 -75.0809 -4.3867 0.0004 0.0006

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