GENERAL INFO

Title: 000158764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 2 N 1 O 2 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: -1663.49633201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0821 -0.5538 -5.2067 6.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5867 -86.3601 -96.5287 2.5178 6.6995 3.5152

JOB |

Energies

Energy Value Units
SCF Done: -1663.49633587 Eh
Zero-point correction 0.174020 Eh
Thermal correction to Energy 0.189411 Eh
Thermal correction to Enthalpy 0.190355 Eh
Thermal correction to Gibbs Free Energy 0.129059 Eh
Sum of electronic and zero-point Energies -1663.322316 Eh
Sum of electronic and thermal Energies -1663.306925 Eh
Sum of electronic and thermal Enthalpies -1663.305981 Eh
Sum of electronic and thermal Free Energies -1663.367277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9340 0.9155 -5.2696 6.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7631 -88.1807 -95.0624 1.0886 3.8987 6.5800

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