GENERAL INFO

Title: 000070622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46926
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: -316.012117096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3568 2.1177 -0.1066 3.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9536 -52.1335 -59.9368 -3.0584 0.4029 -0.1921

JOB |

Energies

Energy Value Units
SCF Done: -316.012108647 Eh
Zero-point correction 0.093337 Eh
Thermal correction to Energy 0.100600 Eh
Thermal correction to Enthalpy 0.101544 Eh
Thermal correction to Gibbs Free Energy 0.060643 Eh
Sum of electronic and zero-point Energies -315.918772 Eh
Sum of electronic and thermal Energies -315.911509 Eh
Sum of electronic and thermal Enthalpies -315.910565 Eh
Sum of electronic and thermal Free Energies -315.951466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3997 2.0509 -0.0028 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8535 -52.2711 -59.9511 5.0635 -0.0119 -0.0070

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