GENERAL INFO

Title: 000270669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O
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: -698.056542762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0217 -0.6216 0.0023 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7377 -102.0504 -113.8039 -23.4122 0.0016 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -698.056493100 Eh
Zero-point correction 0.191003 Eh
Thermal correction to Energy 0.204588 Eh
Thermal correction to Enthalpy 0.205532 Eh
Thermal correction to Gibbs Free Energy 0.150125 Eh
Sum of electronic and zero-point Energies -697.865490 Eh
Sum of electronic and thermal Energies -697.851905 Eh
Sum of electronic and thermal Enthalpies -697.850961 Eh
Sum of electronic and thermal Free Energies -697.906368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0541 0.3535 -0.0023 4.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4847 -90.5028 -113.8020 23.6127 0.0047 -0.0060

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