GENERAL INFO

Title: 000109793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 N 5 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: -1247.08557695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1832 5.9845 2.8791 12.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8041 -166.2764 -178.7360 30.2255 0.0570 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1247.08557464 Eh
Zero-point correction 0.362336 Eh
Thermal correction to Energy 0.391042 Eh
Thermal correction to Enthalpy 0.391986 Eh
Thermal correction to Gibbs Free Energy 0.297808 Eh
Sum of electronic and zero-point Energies -1246.723239 Eh
Sum of electronic and thermal Energies -1246.694532 Eh
Sum of electronic and thermal Enthalpies -1246.693588 Eh
Sum of electronic and thermal Free Energies -1246.787767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6370 4.7527 -3.4764 12.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2691 -173.1263 -171.0417 26.0772 -29.4896 -4.7166

Report data Creative Commons License
This HTML file Creative Commons License