GENERAL INFO

Title: 000259922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br2O
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: -600.212670716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.4169 -0.0001 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1445 -106.2424 -113.7541 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -600.212670716 Eh
Zero-point correction 0.146033 Eh
Thermal correction to Energy 0.158926 Eh
Thermal correction to Enthalpy 0.159870 Eh
Thermal correction to Gibbs Free Energy 0.104197 Eh
Sum of electronic and zero-point Energies -600.066638 Eh
Sum of electronic and thermal Energies -600.053745 Eh
Sum of electronic and thermal Enthalpies -600.052800 Eh
Sum of electronic and thermal Free Energies -600.108474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4169 -0.0001 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1445 -105.3105 -113.7541 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License