GENERAL INFO

Title: 000220847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrN2O2
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: -811.157259296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2715 0.9168 -0.0084 5.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9497 -119.2410 -123.7853 -12.0088 0.0751 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -811.157250566 Eh
Zero-point correction 0.195675 Eh
Thermal correction to Energy 0.212449 Eh
Thermal correction to Enthalpy 0.213393 Eh
Thermal correction to Gibbs Free Energy 0.147906 Eh
Sum of electronic and zero-point Energies -810.961575 Eh
Sum of electronic and thermal Energies -810.944801 Eh
Sum of electronic and thermal Enthalpies -810.943857 Eh
Sum of electronic and thermal Free Energies -811.009345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2584 -0.9891 0.0019 5.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0812 -118.9975 -123.7854 13.3121 -0.0041 0.0063

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