GENERAL INFO

Title: 000283104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNO2
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: -679.738440725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2630 -2.9954 -0.0028 5.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7400 -90.6133 -102.1324 2.3603 -0.0143 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -679.738491280 Eh
Zero-point correction 0.170574 Eh
Thermal correction to Energy 0.183236 Eh
Thermal correction to Enthalpy 0.184180 Eh
Thermal correction to Gibbs Free Energy 0.130150 Eh
Sum of electronic and zero-point Energies -679.567917 Eh
Sum of electronic and thermal Energies -679.555255 Eh
Sum of electronic and thermal Enthalpies -679.554311 Eh
Sum of electronic and thermal Free Energies -679.608341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0740 4.2068 -0.0028 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9297 -90.1672 -102.1340 -9.5141 0.0142 0.0079

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