GENERAL INFO

Title: 000190578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Br 2 N 1 O 4
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: -1037.96220223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0248 -1.6929 0.6637 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6988 -149.6906 -152.6888 7.7151 4.0471 3.8266

JOB |

Energies

Energy Value Units
SCF Done: -1037.96204724 Eh
Zero-point correction 0.284843 Eh
Thermal correction to Energy 0.306586 Eh
Thermal correction to Enthalpy 0.307530 Eh
Thermal correction to Gibbs Free Energy 0.230450 Eh
Sum of electronic and zero-point Energies -1037.677204 Eh
Sum of electronic and thermal Energies -1037.655462 Eh
Sum of electronic and thermal Enthalpies -1037.654517 Eh
Sum of electronic and thermal Free Energies -1037.731597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7217 0.9587 0.6866 2.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8373 -158.7642 -152.3240 13.5002 -1.9806 -3.0620

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