GENERAL INFO

Title: 000229990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrO2
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: -318.841190674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7753 -2.9049 -0.0005 3.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6081 -51.9446 -50.9953 1.5346 -0.0006 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -318.841192712 Eh
Zero-point correction 0.082341 Eh
Thermal correction to Energy 0.090494 Eh
Thermal correction to Enthalpy 0.091438 Eh
Thermal correction to Gibbs Free Energy 0.047683 Eh
Sum of electronic and zero-point Energies -318.758852 Eh
Sum of electronic and thermal Energies -318.750699 Eh
Sum of electronic and thermal Enthalpies -318.749755 Eh
Sum of electronic and thermal Free Energies -318.793509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2845 2.5248 0.0005 3.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6673 -50.3547 -50.9952 -0.8787 0.0006 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License