GENERAL INFO

Title: 000205636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11Cl2OP
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: -1533.10006840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4078 -1.4637 3.9205 4.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5908 -79.0502 -80.2109 2.3519 -0.6635 -7.0022

JOB |

Energies

Energy Value Units
SCF Done: -1533.10006203 Eh
Zero-point correction 0.154383 Eh
Thermal correction to Energy 0.167242 Eh
Thermal correction to Enthalpy 0.168186 Eh
Thermal correction to Gibbs Free Energy 0.112088 Eh
Sum of electronic and zero-point Energies -1532.945679 Eh
Sum of electronic and thermal Energies -1532.932820 Eh
Sum of electronic and thermal Enthalpies -1532.931876 Eh
Sum of electronic and thermal Free Energies -1532.987974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3587 2.0560 -3.6498 4.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7888 -75.9553 -82.3892 -1.7666 0.1049 -7.2060

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