GENERAL INFO

Title: 000216983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19OPS2
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: -1680.30039435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4550 -1.6843 2.8734 3.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5580 -117.4370 -124.4385 -1.9901 3.0639 6.0932

JOB |

Energies

Energy Value Units
SCF Done: -1680.30041232 Eh
Zero-point correction 0.283157 Eh
Thermal correction to Energy 0.303483 Eh
Thermal correction to Enthalpy 0.304428 Eh
Thermal correction to Gibbs Free Energy 0.228325 Eh
Sum of electronic and zero-point Energies -1680.017255 Eh
Sum of electronic and thermal Energies -1679.996929 Eh
Sum of electronic and thermal Enthalpies -1679.995985 Eh
Sum of electronic and thermal Free Energies -1680.072087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5889 -1.6526 -2.8676 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5813 -116.7777 -124.1857 0.9384 1.8732 -5.4530

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