GENERAL INFO

Title: 000258817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160736
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: -825.177058669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5344 -131.3187 -139.9396 -1.9807 0.0037 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -825.177036096 Eh
Zero-point correction 0.209944 Eh
Thermal correction to Energy 0.227467 Eh
Thermal correction to Enthalpy 0.228411 Eh
Thermal correction to Gibbs Free Energy 0.158978 Eh
Sum of electronic and zero-point Energies -824.967092 Eh
Sum of electronic and thermal Energies -824.949570 Eh
Sum of electronic and thermal Enthalpies -824.948625 Eh
Sum of electronic and thermal Free Energies -825.018059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 -0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3047 -131.5587 -139.9377 2.3612 -0.0003 -0.0007

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