GENERAL INFO

Title: 000296793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrClO
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: -933.805115332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0770 0.6033 1.5737 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6409 -94.8488 -95.4047 2.0455 -3.2328 4.1762

JOB |

Energies

Energy Value Units
SCF Done: -933.805077660 Eh
Zero-point correction 0.149794 Eh
Thermal correction to Energy 0.162221 Eh
Thermal correction to Enthalpy 0.163165 Eh
Thermal correction to Gibbs Free Energy 0.108130 Eh
Sum of electronic and zero-point Energies -933.655284 Eh
Sum of electronic and thermal Energies -933.642856 Eh
Sum of electronic and thermal Enthalpies -933.641912 Eh
Sum of electronic and thermal Free Energies -933.696948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 -1.0465 1.2060 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5841 -97.0605 -91.4959 6.8690 -1.3667 2.4728

Report data Creative Commons License
This HTML file Creative Commons License