GENERAL INFO

Title: 000239515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNO
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: -720.022887736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1405 0.9215 -0.8383 2.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9629 -117.4128 -113.4990 -7.2706 -1.4086 -1.2109

JOB |

Energies

Energy Value Units
SCF Done: -720.022886179 Eh
Zero-point correction 0.206494 Eh
Thermal correction to Energy 0.220863 Eh
Thermal correction to Enthalpy 0.221807 Eh
Thermal correction to Gibbs Free Energy 0.163238 Eh
Sum of electronic and zero-point Energies -719.816392 Eh
Sum of electronic and thermal Energies -719.802023 Eh
Sum of electronic and thermal Enthalpies -719.801079 Eh
Sum of electronic and thermal Free Energies -719.859648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7400 -1.6252 0.6820 2.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3605 -112.9705 -114.3637 12.5992 2.1351 -1.3426

Report data Creative Commons License
This HTML file Creative Commons License