GENERAL INFO

Title: 000093637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -469.446194645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9683 -0.9426 -0.0028 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2036 -64.4364 -84.3265 -8.5988 -0.0023 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -469.446253054 Eh
Zero-point correction 0.139870 Eh
Thermal correction to Energy 0.149559 Eh
Thermal correction to Enthalpy 0.150504 Eh
Thermal correction to Gibbs Free Energy 0.103926 Eh
Sum of electronic and zero-point Energies -469.306383 Eh
Sum of electronic and thermal Energies -469.296694 Eh
Sum of electronic and thermal Enthalpies -469.295749 Eh
Sum of electronic and thermal Free Energies -469.342327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1185 0.5245 0.0023 2.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7412 -61.4992 -84.3270 4.7240 -0.0038 0.0088

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