GENERAL INFO

Title: 000258816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2N2O2
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: -825.167344344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0006 0.0012 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7044 -140.0476 -135.3841 0.0327 6.8514 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -825.167261367 Eh
Zero-point correction 0.209820 Eh
Thermal correction to Energy 0.227916 Eh
Thermal correction to Enthalpy 0.228860 Eh
Thermal correction to Gibbs Free Energy 0.158840 Eh
Sum of electronic and zero-point Energies -824.957442 Eh
Sum of electronic and thermal Energies -824.939346 Eh
Sum of electronic and thermal Enthalpies -824.938401 Eh
Sum of electronic and thermal Free Energies -825.008421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0010 0.0006 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8022 -134.2937 -140.0462 10.1104 -0.0023 -0.0025

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