GENERAL INFO

Title: 000221821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO4
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: -868.068861313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7497 -0.3100 0.3868 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3282 -117.9627 -113.7840 3.6953 -6.6961 -4.0134

JOB |

Energies

Energy Value Units
SCF Done: -868.068868899 Eh
Zero-point correction 0.182382 Eh
Thermal correction to Energy 0.198681 Eh
Thermal correction to Enthalpy 0.199626 Eh
Thermal correction to Gibbs Free Energy 0.134563 Eh
Sum of electronic and zero-point Energies -867.886487 Eh
Sum of electronic and thermal Energies -867.870187 Eh
Sum of electronic and thermal Enthalpies -867.869243 Eh
Sum of electronic and thermal Free Energies -867.934306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7613 -0.4250 0.0060 2.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4622 -111.8143 -120.3863 8.0628 0.2250 -0.4105

Report data Creative Commons License
This HTML file Creative Commons License