GENERAL INFO

Title: 000228250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Br2O3
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: -1020.47593750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0597 0.7212 -6.0389 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1325 -146.0372 -169.8267 5.6815 3.2373 -7.1371

JOB |

Energies

Energy Value Units
SCF Done: -1020.47586780 Eh
Zero-point correction 0.260139 Eh
Thermal correction to Energy 0.281460 Eh
Thermal correction to Enthalpy 0.282404 Eh
Thermal correction to Gibbs Free Energy 0.206255 Eh
Sum of electronic and zero-point Energies -1020.215729 Eh
Sum of electronic and thermal Energies -1020.194408 Eh
Sum of electronic and thermal Enthalpies -1020.193464 Eh
Sum of electronic and thermal Free Energies -1020.269612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9565 -2.1179 -5.7373 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5201 -145.1343 -171.8182 3.7634 -10.0773 1.2221

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