GENERAL INFO

Title: 000002869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Br 1 N 3 O 3
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: -1172.38095547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2931 4.5028 -5.3501 6.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2230 -162.6070 -157.8119 -6.9949 6.2257 -13.4556

JOB |

Energies

Energy Value Units
SCF Done: -1172.38096190 Eh
Zero-point correction 0.297653 Eh
Thermal correction to Energy 0.320354 Eh
Thermal correction to Enthalpy 0.321298 Eh
Thermal correction to Gibbs Free Energy 0.241520 Eh
Sum of electronic and zero-point Energies -1172.083309 Eh
Sum of electronic and thermal Energies -1172.060608 Eh
Sum of electronic and thermal Enthalpies -1172.059664 Eh
Sum of electronic and thermal Free Energies -1172.139442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2828 -6.8806 0.0068 6.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4523 -138.7589 -173.9251 -2.9068 -0.2445 0.0157

Report data Creative Commons License
This HTML file Creative Commons License