GENERAL INFO

Title: 000159024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 4 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: -3229.41573152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5997 0.5833 0.9060 2.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8173 -156.8419 -165.5637 0.8651 -7.0431 -4.9178

JOB |

Energies

Energy Value Units
SCF Done: -3229.41571370 Eh
Zero-point correction 0.187491 Eh
Thermal correction to Energy 0.209740 Eh
Thermal correction to Enthalpy 0.210685 Eh
Thermal correction to Gibbs Free Energy 0.132730 Eh
Sum of electronic and zero-point Energies -3229.228222 Eh
Sum of electronic and thermal Energies -3229.205973 Eh
Sum of electronic and thermal Enthalpies -3229.205029 Eh
Sum of electronic and thermal Free Energies -3229.282984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5765 -0.5575 -0.9870 2.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8221 -155.4294 -167.3444 -1.8462 7.0542 -1.4247

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