GENERAL INFO

Title: 000038779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1865.49414614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1475 -0.4612 1.4272 2.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5270 -140.0882 -134.3706 3.3374 -0.9044 -10.1641

JOB |

Energies

Energy Value Units
SCF Done: -1865.49417687 Eh
Zero-point correction 0.240904 Eh
Thermal correction to Energy 0.263218 Eh
Thermal correction to Enthalpy 0.264162 Eh
Thermal correction to Gibbs Free Energy 0.183186 Eh
Sum of electronic and zero-point Energies -1865.253273 Eh
Sum of electronic and thermal Energies -1865.230959 Eh
Sum of electronic and thermal Enthalpies -1865.230015 Eh
Sum of electronic and thermal Free Energies -1865.310991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4351 0.8440 0.4737 2.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8804 -125.6043 -147.5100 2.2730 -2.6987 -2.0019

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