GENERAL INFO

Title: 000026095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -316.009350699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8279 4.0485 -0.0012 4.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3842 -47.9549 -59.9799 -0.5142 -0.0017 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -316.009345262 Eh
Zero-point correction 0.093572 Eh
Thermal correction to Energy 0.100706 Eh
Thermal correction to Enthalpy 0.101650 Eh
Thermal correction to Gibbs Free Energy 0.061107 Eh
Sum of electronic and zero-point Energies -315.915774 Eh
Sum of electronic and thermal Energies -315.908639 Eh
Sum of electronic and thermal Enthalpies -315.907695 Eh
Sum of electronic and thermal Free Energies -315.948238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 4.4379 0.0012 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3475 -49.0746 -59.9794 7.0230 0.0006 0.0034

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