GENERAL INFO

Title: 000298812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21OPS
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: -1321.57214365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 -0.2843 -3.4056 3.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4036 -106.6549 -120.7724 3.9004 4.5806 -1.2828

JOB |

Energies

Energy Value Units
SCF Done: -1321.57222831 Eh
Zero-point correction 0.310082 Eh
Thermal correction to Energy 0.329435 Eh
Thermal correction to Enthalpy 0.330379 Eh
Thermal correction to Gibbs Free Energy 0.260227 Eh
Sum of electronic and zero-point Energies -1321.262147 Eh
Sum of electronic and thermal Energies -1321.242794 Eh
Sum of electronic and thermal Enthalpies -1321.241849 Eh
Sum of electronic and thermal Free Energies -1321.312001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6155 1.7238 -2.9959 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0704 -109.8926 -117.5500 -0.1070 5.2681 4.4727

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