GENERAL INFO

Title: 000230144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrO3
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: -742.427595918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3712 -2.0629 -0.1457 2.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1192 -117.1486 -104.9923 -4.3557 -5.3808 1.9130

JOB |

Energies

Energy Value Units
SCF Done: -742.427647273 Eh
Zero-point correction 0.249971 Eh
Thermal correction to Energy 0.267432 Eh
Thermal correction to Enthalpy 0.268377 Eh
Thermal correction to Gibbs Free Energy 0.201470 Eh
Sum of electronic and zero-point Energies -742.177676 Eh
Sum of electronic and thermal Energies -742.160215 Eh
Sum of electronic and thermal Enthalpies -742.159271 Eh
Sum of electronic and thermal Free Energies -742.226177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 1.9726 0.4494 2.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3154 -114.0595 -105.0686 4.3206 5.6130 0.8928

Report data Creative Commons License
This HTML file Creative Commons License