GENERAL INFO

Title: 000225735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O2
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: -602.831202815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1770 -0.9323 -1.3524 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3115 -115.3993 -104.0369 2.9472 -5.9648 0.2279

JOB |

Energies

Energy Value Units
SCF Done: -602.831154702 Eh
Zero-point correction 0.203791 Eh
Thermal correction to Energy 0.219870 Eh
Thermal correction to Enthalpy 0.220814 Eh
Thermal correction to Gibbs Free Energy 0.156145 Eh
Sum of electronic and zero-point Energies -602.627363 Eh
Sum of electronic and thermal Energies -602.611285 Eh
Sum of electronic and thermal Enthalpies -602.610340 Eh
Sum of electronic and thermal Free Energies -602.675010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0923 -0.8724 -1.3997 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2957 -114.8035 -104.7349 5.0322 -4.7553 -0.3795

Report data Creative Commons License
This HTML file Creative Commons License