GENERAL INFO

Title: 000074715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 1 N 1 O 6 P 1
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: -1554.09853921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5748 2.1176 4.1406 5.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9665 -176.6030 -176.6854 -7.9788 5.9870 17.2114

JOB |

Energies

Energy Value Units
SCF Done: -1554.09852628 Eh
Zero-point correction 0.297612 Eh
Thermal correction to Energy 0.323084 Eh
Thermal correction to Enthalpy 0.324028 Eh
Thermal correction to Gibbs Free Energy 0.238806 Eh
Sum of electronic and zero-point Energies -1553.800915 Eh
Sum of electronic and thermal Energies -1553.775442 Eh
Sum of electronic and thermal Enthalpies -1553.774498 Eh
Sum of electronic and thermal Free Energies -1553.859720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9893 1.5914 3.9962 5.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0927 -171.5727 -179.1258 -10.3653 12.1625 15.2238

Report data Creative Commons License
This HTML file Creative Commons License