GENERAL INFO

Title: 000293757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN2O2
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: -813.495897672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5099 4.7819 2.5648 7.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1842 -131.1413 -113.5503 2.6387 -0.5247 -0.7110

JOB |

Energies

Energy Value Units
SCF Done: -813.495885028 Eh
Zero-point correction 0.241851 Eh
Thermal correction to Energy 0.259277 Eh
Thermal correction to Enthalpy 0.260221 Eh
Thermal correction to Gibbs Free Energy 0.192100 Eh
Sum of electronic and zero-point Energies -813.254034 Eh
Sum of electronic and thermal Energies -813.236608 Eh
Sum of electronic and thermal Enthalpies -813.235664 Eh
Sum of electronic and thermal Free Energies -813.303785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7371 -3.6853 -0.9161 7.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4516 -131.9812 -113.7641 -5.4975 -2.6393 2.6896

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