GENERAL INFO

Title: 000030709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 1 Cl 2 O 2 P 1 S 1
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: -2323.44498322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6328 0.4993 2.8357 3.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9377 -137.7207 -155.2089 1.2797 -2.0969 7.4562

JOB |

Energies

Energy Value Units
SCF Done: -2323.44494734 Eh
Zero-point correction 0.196566 Eh
Thermal correction to Energy 0.217733 Eh
Thermal correction to Enthalpy 0.218678 Eh
Thermal correction to Gibbs Free Energy 0.141654 Eh
Sum of electronic and zero-point Energies -2323.248381 Eh
Sum of electronic and thermal Energies -2323.227214 Eh
Sum of electronic and thermal Enthalpies -2323.226270 Eh
Sum of electronic and thermal Free Energies -2323.303294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4405 -1.5058 -1.0567 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6515 -143.5423 -150.6717 5.5733 0.2117 -10.5544

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