GENERAL INFO

Title: 000261782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Br2NO2
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: -807.964463705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 -1.1326 -1.7622 2.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3626 -132.3560 -140.0634 -1.2326 -8.3196 -2.3732

JOB |

Energies

Energy Value Units
SCF Done: -807.964497702 Eh
Zero-point correction 0.198995 Eh
Thermal correction to Energy 0.216840 Eh
Thermal correction to Enthalpy 0.217785 Eh
Thermal correction to Gibbs Free Energy 0.151065 Eh
Sum of electronic and zero-point Energies -807.765503 Eh
Sum of electronic and thermal Energies -807.747657 Eh
Sum of electronic and thermal Enthalpies -807.746713 Eh
Sum of electronic and thermal Free Energies -807.813433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 -1.1707 -1.7280 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2188 -134.5201 -141.3550 0.3296 -4.0252 -4.3699

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