GENERAL INFO

Title: 000273992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2O
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: -659.858642008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9807 2.7382 -0.0003 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0711 -95.9810 -107.4247 -9.4199 -0.0007 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -659.858693833 Eh
Zero-point correction 0.179315 Eh
Thermal correction to Energy 0.193389 Eh
Thermal correction to Enthalpy 0.194333 Eh
Thermal correction to Gibbs Free Energy 0.135063 Eh
Sum of electronic and zero-point Energies -659.679379 Eh
Sum of electronic and thermal Energies -659.665305 Eh
Sum of electronic and thermal Enthalpies -659.664361 Eh
Sum of electronic and thermal Free Energies -659.723631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3639 2.4158 0.0003 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6086 -90.7307 -107.4240 8.9731 -0.0011 0.0008

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