GENERAL INFO

Title: 000153065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 Br 1 N 2 O 5
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: -1382.67934097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6956 6.3614 -0.3543 6.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2435 -173.0679 -194.4671 -0.2071 13.1184 -0.4072

JOB |

Energies

Energy Value Units
SCF Done: -1382.67934899 Eh
Zero-point correction 0.328069 Eh
Thermal correction to Energy 0.354135 Eh
Thermal correction to Enthalpy 0.355079 Eh
Thermal correction to Gibbs Free Energy 0.268505 Eh
Sum of electronic and zero-point Energies -1382.351280 Eh
Sum of electronic and thermal Energies -1382.325214 Eh
Sum of electronic and thermal Enthalpies -1382.324270 Eh
Sum of electronic and thermal Free Energies -1382.410844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3498 6.0833 -0.9676 6.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9027 -167.7222 -193.5346 -0.2394 13.8050 -3.0835

Report data Creative Commons License
This HTML file Creative Commons License