GENERAL INFO

Title: 000299338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7BrN2
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: -659.647174970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9426 -0.7970 0.2462 7.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0851 -108.2691 -110.4453 -4.0842 0.8237 0.8921

JOB |

Energies

Energy Value Units
SCF Done: -659.647177789 Eh
Zero-point correction 0.164574 Eh
Thermal correction to Energy 0.178944 Eh
Thermal correction to Enthalpy 0.179888 Eh
Thermal correction to Gibbs Free Energy 0.120875 Eh
Sum of electronic and zero-point Energies -659.482604 Eh
Sum of electronic and thermal Energies -659.468234 Eh
Sum of electronic and thermal Enthalpies -659.467290 Eh
Sum of electronic and thermal Free Energies -659.526303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9807 0.2955 -0.0153 7.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5367 -106.9211 -110.5703 6.2949 0.0014 -0.0936

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