GENERAL INFO

Title: 000205452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12ClOPS
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: -1471.73732892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0563 2.4322 1.1587 3.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2250 -82.9564 -79.7093 -9.1342 -5.9387 4.0320

JOB |

Energies

Energy Value Units
SCF Done: -1471.73735347 Eh
Zero-point correction 0.166353 Eh
Thermal correction to Energy 0.179740 Eh
Thermal correction to Enthalpy 0.180684 Eh
Thermal correction to Gibbs Free Energy 0.122680 Eh
Sum of electronic and zero-point Energies -1471.571001 Eh
Sum of electronic and thermal Energies -1471.557613 Eh
Sum of electronic and thermal Enthalpies -1471.556669 Eh
Sum of electronic and thermal Free Energies -1471.614674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1804 -0.0818 2.5938 3.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0882 -84.1056 -76.6107 -0.7717 9.6434 -0.0458

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