GENERAL INFO

Title: 000090467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 1 N 1
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: -222.620434515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4341 -1.1035 -0.0003 4.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1745 -41.9480 -45.4115 -3.4793 0.0014 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -222.620433331 Eh
Zero-point correction 0.067375 Eh
Thermal correction to Energy 0.074309 Eh
Thermal correction to Enthalpy 0.075253 Eh
Thermal correction to Gibbs Free Energy 0.034926 Eh
Sum of electronic and zero-point Energies -222.553058 Eh
Sum of electronic and thermal Energies -222.546124 Eh
Sum of electronic and thermal Enthalpies -222.545180 Eh
Sum of electronic and thermal Free Energies -222.585507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9253 2.3390 -0.0003 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1802 -37.4047 -45.4117 -2.5012 -0.0019 0.0004

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