GENERAL INFO

Title: 000283127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180434
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: -679.717024004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1494 -1.2048 0.0006 7.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7769 -87.2333 -107.3884 -0.5126 -0.0004 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -679.717035086 Eh
Zero-point correction 0.169820 Eh
Thermal correction to Energy 0.182006 Eh
Thermal correction to Enthalpy 0.182950 Eh
Thermal correction to Gibbs Free Energy 0.130137 Eh
Sum of electronic and zero-point Energies -679.547215 Eh
Sum of electronic and thermal Energies -679.535029 Eh
Sum of electronic and thermal Enthalpies -679.534085 Eh
Sum of electronic and thermal Free Energies -679.586898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0339 -1.7562 -0.0002 7.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5340 -90.3868 -107.3885 -6.3663 -0.0004 -0.0001

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