GENERAL INFO

Title: 000158770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -1624.24323037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2510 0.6983 3.5800 4.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4687 -76.1520 -86.8827 0.7263 0.0499 -2.4137

JOB |

Energies

Energy Value Units
SCF Done: -1624.24311688 Eh
Zero-point correction 0.145464 Eh
Thermal correction to Energy 0.159785 Eh
Thermal correction to Enthalpy 0.160729 Eh
Thermal correction to Gibbs Free Energy 0.102356 Eh
Sum of electronic and zero-point Energies -1624.097652 Eh
Sum of electronic and thermal Energies -1624.083332 Eh
Sum of electronic and thermal Enthalpies -1624.082387 Eh
Sum of electronic and thermal Free Energies -1624.140761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4926 -0.8302 -3.3148 4.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1175 -76.0079 -86.6780 -0.1543 -0.4840 -2.2039

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