GENERAL INFO

Title: 000118894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 O 4 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: -2044.39822125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5953 0.4632 1.1375 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7367 -135.4936 -137.8922 -22.2023 1.5404 -5.5211

JOB |

Energies

Energy Value Units
SCF Done: -2044.39825488 Eh
Zero-point correction 0.315381 Eh
Thermal correction to Energy 0.341091 Eh
Thermal correction to Enthalpy 0.342035 Eh
Thermal correction to Gibbs Free Energy 0.254155 Eh
Sum of electronic and zero-point Energies -2044.082874 Eh
Sum of electronic and thermal Energies -2044.057164 Eh
Sum of electronic and thermal Enthalpies -2044.056220 Eh
Sum of electronic and thermal Free Energies -2044.144099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7105 -0.2092 -1.0392 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9033 -123.4600 -143.8532 12.3908 12.4588 -0.5999

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