GENERAL INFO

Title: 000208040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 Cl 1 O 5 P 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: -1295.80256222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 1.9479 -0.9039 2.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2752 -79.6231 -70.3451 -7.5233 9.5896 6.0982

JOB |

Energies

Energy Value Units
SCF Done: -1295.80253082 Eh
Zero-point correction 0.123625 Eh
Thermal correction to Energy 0.136538 Eh
Thermal correction to Enthalpy 0.137482 Eh
Thermal correction to Gibbs Free Energy 0.082275 Eh
Sum of electronic and zero-point Energies -1295.678906 Eh
Sum of electronic and thermal Energies -1295.665993 Eh
Sum of electronic and thermal Enthalpies -1295.665049 Eh
Sum of electronic and thermal Free Energies -1295.720256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0510 1.8897 0.8420 2.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8718 -80.7436 -69.9766 7.3770 8.7019 -6.5773

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