GENERAL INFO

Title: 000073906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 2 N 1 O 1 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: -1549.15030254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5785 1.5302 -0.2660 5.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9051 -78.6376 -80.2118 2.5909 0.7998 0.5616

JOB |

Energies

Energy Value Units
SCF Done: -1549.15026246 Eh
Zero-point correction 0.143536 Eh
Thermal correction to Energy 0.156326 Eh
Thermal correction to Enthalpy 0.157270 Eh
Thermal correction to Gibbs Free Energy 0.102844 Eh
Sum of electronic and zero-point Energies -1549.006726 Eh
Sum of electronic and thermal Energies -1548.993937 Eh
Sum of electronic and thermal Enthalpies -1548.992992 Eh
Sum of electronic and thermal Free Energies -1549.047419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1645 2.1680 1.4703 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1739 -79.2200 -80.8263 1.0595 1.3390 0.0351

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