GENERAL INFO

Title: 000092216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 2 O 1
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: -218.433525351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9524 1.4975 1.5008 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3536 -57.2123 -52.2114 -1.1141 0.5974 -3.8688

JOB |

Energies

Energy Value Units
SCF Done: -218.433504584 Eh
Zero-point correction 0.064146 Eh
Thermal correction to Energy 0.071481 Eh
Thermal correction to Enthalpy 0.072426 Eh
Thermal correction to Gibbs Free Energy 0.029449 Eh
Sum of electronic and zero-point Energies -218.369358 Eh
Sum of electronic and thermal Energies -218.362023 Eh
Sum of electronic and thermal Enthalpies -218.361079 Eh
Sum of electronic and thermal Free Energies -218.404056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0259 -1.4875 -1.4615 2.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4307 -58.9576 -51.9697 1.3030 -0.1106 -4.5022

Report data Creative Commons License
This HTML file Creative Commons License