GENERAL INFO

Title: 000164898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Br 2 N 8 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: -1573.86063621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0633 6.1647 1.1432 6.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4069 -211.6204 -211.8225 5.6350 7.2169 -0.9851

JOB |

Energies

Energy Value Units
SCF Done: -1573.86063426 Eh
Zero-point correction 0.371298 Eh
Thermal correction to Energy 0.404332 Eh
Thermal correction to Enthalpy 0.405276 Eh
Thermal correction to Gibbs Free Energy 0.297367 Eh
Sum of electronic and zero-point Energies -1573.489336 Eh
Sum of electronic and thermal Energies -1573.456302 Eh
Sum of electronic and thermal Enthalpies -1573.455358 Eh
Sum of electronic and thermal Free Energies -1573.563267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9396 -6.2151 -0.9651 6.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0958 -206.9588 -211.7109 -5.1486 -6.9624 -0.5697

Report data Creative Commons License
This HTML file Creative Commons License