GENERAL INFO

Title: 000267070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5Cl2N2O2P
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: -1637.89473861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7859 1.8193 3.8228 7.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8604 -81.3507 -86.4295 0.5869 0.3587 -0.6728

JOB |

Energies

Energy Value Units
SCF Done: -1637.89478950 Eh
Zero-point correction 0.091168 Eh
Thermal correction to Energy 0.103086 Eh
Thermal correction to Enthalpy 0.104030 Eh
Thermal correction to Gibbs Free Energy 0.050890 Eh
Sum of electronic and zero-point Energies -1637.803621 Eh
Sum of electronic and thermal Energies -1637.791704 Eh
Sum of electronic and thermal Enthalpies -1637.790760 Eh
Sum of electronic and thermal Free Energies -1637.843900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1131 3.7795 3.3119 7.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3084 -82.7930 -84.8778 3.5564 3.0624 -2.3381

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