GENERAL INFO

Title: 000190054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 Cl 1 O 3 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: -1786.99738446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0651 1.5629 2.7073 3.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0589 -123.4555 -131.9339 -8.9656 -8.2421 -4.9520

JOB |

Energies

Energy Value Units
SCF Done: -1786.99735555 Eh
Zero-point correction 0.185001 Eh
Thermal correction to Energy 0.204487 Eh
Thermal correction to Enthalpy 0.205431 Eh
Thermal correction to Gibbs Free Energy 0.132208 Eh
Sum of electronic and zero-point Energies -1786.812355 Eh
Sum of electronic and thermal Energies -1786.792868 Eh
Sum of electronic and thermal Enthalpies -1786.791924 Eh
Sum of electronic and thermal Free Energies -1786.865148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1142 2.7861 1.3805 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2487 -129.9771 -124.8101 -12.8925 -3.3856 -6.4511

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