GENERAL INFO

Title: 000267235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN2
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: -663.248358234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3734 0.1552 0.0913 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6529 -97.8443 -114.6097 1.3432 -0.1891 1.0836

JOB |

Energies

Energy Value Units
SCF Done: -663.248378017 Eh
Zero-point correction 0.231869 Eh
Thermal correction to Energy 0.247575 Eh
Thermal correction to Enthalpy 0.248520 Eh
Thermal correction to Gibbs Free Energy 0.185533 Eh
Sum of electronic and zero-point Energies -663.016509 Eh
Sum of electronic and thermal Energies -663.000803 Eh
Sum of electronic and thermal Enthalpies -662.999859 Eh
Sum of electronic and thermal Free Energies -663.062845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3734 0.1731 0.0302 3.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4320 -97.7913 -114.6669 0.9929 0.0569 -0.6143

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