GENERAL INFO

Title: 000015698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Br 2 N 1 O 2
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: -807.967558834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0580 5.7099 -0.0082 5.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3237 -125.7796 -136.4611 -3.5696 -0.0338 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -807.967625266 Eh
Zero-point correction 0.198944 Eh
Thermal correction to Energy 0.216156 Eh
Thermal correction to Enthalpy 0.217100 Eh
Thermal correction to Gibbs Free Energy 0.150261 Eh
Sum of electronic and zero-point Energies -807.768682 Eh
Sum of electronic and thermal Energies -807.751470 Eh
Sum of electronic and thermal Enthalpies -807.750525 Eh
Sum of electronic and thermal Free Energies -807.817365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0459 5.4333 0.0095 5.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1790 -129.1448 -136.4608 11.6275 -0.0204 0.0421

Report data Creative Commons License
This HTML file Creative Commons License