GENERAL INFO

Title: 000186132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -2083.44247230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3982 -1.6315 2.3727 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9620 -136.9441 -163.4935 -1.1013 -5.9060 1.1516

JOB |

Energies

Energy Value Units
SCF Done: -2083.44244279 Eh
Zero-point correction 0.331122 Eh
Thermal correction to Energy 0.356441 Eh
Thermal correction to Enthalpy 0.357385 Eh
Thermal correction to Gibbs Free Energy 0.271046 Eh
Sum of electronic and zero-point Energies -2083.111321 Eh
Sum of electronic and thermal Energies -2083.086002 Eh
Sum of electronic and thermal Enthalpies -2083.085058 Eh
Sum of electronic and thermal Free Energies -2083.171397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2534 1.5903 -2.5400 3.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5661 -136.3752 -162.8523 -0.8478 5.2521 1.9036

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