GENERAL INFO

Title: 000235413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br3O
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: -692.674445485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3227 3.1285 -0.5568 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2924 -139.0885 -133.6452 8.5859 5.9296 1.6842

JOB |

Energies

Energy Value Units
SCF Done: -692.674433267 Eh
Zero-point correction 0.213274 Eh
Thermal correction to Energy 0.231552 Eh
Thermal correction to Enthalpy 0.232496 Eh
Thermal correction to Gibbs Free Energy 0.161074 Eh
Sum of electronic and zero-point Energies -692.461159 Eh
Sum of electronic and thermal Energies -692.442881 Eh
Sum of electronic and thermal Enthalpies -692.441937 Eh
Sum of electronic and thermal Free Energies -692.513360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8446 2.6704 -1.1467 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7942 -131.1137 -134.4997 6.7858 2.6917 3.3890

Report data Creative Commons License
This HTML file Creative Commons License