GENERAL INFO

Title: 000288910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183756
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: -692.664292531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0868 3.0626 -1.0146 4.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5375 -139.6650 -137.7818 5.0635 -4.8143 7.5997

JOB |

Energies

Energy Value Units
SCF Done: -692.664299892 Eh
Zero-point correction 0.213000 Eh
Thermal correction to Energy 0.231310 Eh
Thermal correction to Enthalpy 0.232255 Eh
Thermal correction to Gibbs Free Energy 0.161045 Eh
Sum of electronic and zero-point Energies -692.451300 Eh
Sum of electronic and thermal Energies -692.432989 Eh
Sum of electronic and thermal Enthalpies -692.432045 Eh
Sum of electronic and thermal Free Energies -692.503255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5975 2.5921 0.5301 4.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6477 -136.4695 -134.2896 -6.6155 -0.9645 -3.6748

Report data Creative Commons License
This HTML file Creative Commons License