GENERAL INFO

Title: 000117717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -336.208211256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6237 -1.1236 1.3504 4.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0142 -73.4064 -74.6352 0.5818 -1.2664 0.6972

JOB |

Energies

Energy Value Units
SCF Done: -336.208245656 Eh
Zero-point correction 0.147727 Eh
Thermal correction to Energy 0.159242 Eh
Thermal correction to Enthalpy 0.160186 Eh
Thermal correction to Gibbs Free Energy 0.108716 Eh
Sum of electronic and zero-point Energies -336.060519 Eh
Sum of electronic and thermal Energies -336.049003 Eh
Sum of electronic and thermal Enthalpies -336.048059 Eh
Sum of electronic and thermal Free Energies -336.099530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0800 1.5873 2.0526 4.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7527 -72.9567 -74.5585 4.2173 -1.4114 1.5164

Report data Creative Commons License
This HTML file Creative Commons License