GENERAL INFO

Title: 000168137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1294.59906851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5235 -4.0338 -1.7974 6.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2535 -69.7308 -78.3858 -10.9461 11.8336 1.5878

JOB |

Energies

Energy Value Units
SCF Done: -1294.59907893 Eh
Zero-point correction 0.100328 Eh
Thermal correction to Energy 0.112356 Eh
Thermal correction to Enthalpy 0.113300 Eh
Thermal correction to Gibbs Free Energy 0.060636 Eh
Sum of electronic and zero-point Energies -1294.498751 Eh
Sum of electronic and thermal Energies -1294.486723 Eh
Sum of electronic and thermal Enthalpies -1294.485779 Eh
Sum of electronic and thermal Free Energies -1294.538443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4679 3.6835 2.5364 6.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2580 -71.9557 -68.0977 7.7093 -11.4579 -1.6585

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