GENERAL INFO

Title: 000288867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9BrN2O2
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: -887.237880643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8599 2.4156 0.9202 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0414 -128.0068 -135.8272 -11.9312 -2.4281 -5.9992

JOB |

Energies

Energy Value Units
SCF Done: -887.237884897 Eh
Zero-point correction 0.209525 Eh
Thermal correction to Energy 0.225728 Eh
Thermal correction to Enthalpy 0.226672 Eh
Thermal correction to Gibbs Free Energy 0.164330 Eh
Sum of electronic and zero-point Energies -887.028360 Eh
Sum of electronic and thermal Energies -887.012157 Eh
Sum of electronic and thermal Enthalpies -887.011212 Eh
Sum of electronic and thermal Free Energies -887.073555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0993 1.8515 -1.5186 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9547 -120.4552 -139.1054 12.2888 -3.6699 3.6406

Report data Creative Commons License
This HTML file Creative Commons License