GENERAL INFO

Title: 000167094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -257.654904387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 4.0347 -0.0420 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2664 -63.1131 -57.2003 0.0107 1.1180 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -257.654905131 Eh
Zero-point correction 0.092563 Eh
Thermal correction to Energy 0.100833 Eh
Thermal correction to Enthalpy 0.101777 Eh
Thermal correction to Gibbs Free Energy 0.055992 Eh
Sum of electronic and zero-point Energies -257.562342 Eh
Sum of electronic and thermal Energies -257.554072 Eh
Sum of electronic and thermal Enthalpies -257.553128 Eh
Sum of electronic and thermal Free Energies -257.598913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 4.0350 0.0000 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2538 -60.5974 -57.2123 -0.0032 1.2058 0.0017

Report data Creative Commons License
This HTML file Creative Commons License