GENERAL INFO

Title: 000262276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2O2
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: -715.794940317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7778 0.5718 1.5444 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8404 -113.4515 -129.1192 0.1281 1.3864 -0.5698

JOB |

Energies

Energy Value Units
SCF Done: -715.794881314 Eh
Zero-point correction 0.197413 Eh
Thermal correction to Energy 0.214658 Eh
Thermal correction to Enthalpy 0.215602 Eh
Thermal correction to Gibbs Free Energy 0.148896 Eh
Sum of electronic and zero-point Energies -715.597468 Eh
Sum of electronic and thermal Energies -715.580224 Eh
Sum of electronic and thermal Enthalpies -715.579279 Eh
Sum of electronic and thermal Free Energies -715.645985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6745 -0.7674 -1.6395 3.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9168 -112.7487 -129.1985 -1.9101 -0.7784 -0.1936

Report data Creative Commons License
This HTML file Creative Commons License