GENERAL INFO

Title: 000247809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrN3O
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: -792.491843023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0462 -6.5385 -0.9656 6.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2366 -113.6084 -123.1599 11.4357 -0.7808 -2.8043

JOB |

Energies

Energy Value Units
SCF Done: -792.491830820 Eh
Zero-point correction 0.230085 Eh
Thermal correction to Energy 0.247579 Eh
Thermal correction to Enthalpy 0.248524 Eh
Thermal correction to Gibbs Free Energy 0.179987 Eh
Sum of electronic and zero-point Energies -792.261746 Eh
Sum of electronic and thermal Energies -792.244251 Eh
Sum of electronic and thermal Enthalpies -792.243307 Eh
Sum of electronic and thermal Free Energies -792.311843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 6.6650 0.5993 6.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3171 -106.1463 -122.8703 -2.6922 1.6732 -3.0201

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