GENERAL INFO

Title: 000290026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13BrOS
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: -1331.50636332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 -0.3363 -6.4477 6.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6510 -144.4254 -172.1061 10.0759 3.8528 -0.7248

JOB |

Energies

Energy Value Units
SCF Done: -1331.50634678 Eh
Zero-point correction 0.277520 Eh
Thermal correction to Energy 0.297057 Eh
Thermal correction to Enthalpy 0.298001 Eh
Thermal correction to Gibbs Free Energy 0.227082 Eh
Sum of electronic and zero-point Energies -1331.228826 Eh
Sum of electronic and thermal Energies -1331.209290 Eh
Sum of electronic and thermal Enthalpies -1331.208345 Eh
Sum of electronic and thermal Free Energies -1331.279265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3611 -0.1725 -6.2445 6.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8631 -136.6088 -169.4889 4.5514 -0.2157 -1.2029

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