GENERAL INFO

Title: 000096356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 2 N 2 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: -1679.57395642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5024 -2.1695 3.1715 3.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9614 -87.4782 -87.4224 -5.4657 3.4912 -4.2560

JOB |

Energies

Energy Value Units
SCF Done: -1679.57392316 Eh
Zero-point correction 0.164848 Eh
Thermal correction to Energy 0.179456 Eh
Thermal correction to Enthalpy 0.180401 Eh
Thermal correction to Gibbs Free Energy 0.120816 Eh
Sum of electronic and zero-point Energies -1679.409076 Eh
Sum of electronic and thermal Energies -1679.394467 Eh
Sum of electronic and thermal Enthalpies -1679.393523 Eh
Sum of electronic and thermal Free Energies -1679.453107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4310 2.8648 -2.5720 3.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9179 -82.2896 -91.5307 1.6439 -5.1998 -4.5252

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