GENERAL INFO

Title: 000291318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18Cl2NO2P
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: -1819.34298174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4710 1.6988 1.6563 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0353 -112.1576 -128.2870 -11.6313 -3.8597 2.2216

JOB |

Energies

Energy Value Units
SCF Done: -1819.34294202 Eh
Zero-point correction 0.268002 Eh
Thermal correction to Energy 0.286230 Eh
Thermal correction to Enthalpy 0.287174 Eh
Thermal correction to Gibbs Free Energy 0.216258 Eh
Sum of electronic and zero-point Energies -1819.074940 Eh
Sum of electronic and thermal Energies -1819.056712 Eh
Sum of electronic and thermal Enthalpies -1819.055768 Eh
Sum of electronic and thermal Free Energies -1819.126684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3909 0.3742 -0.3078 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1421 -109.3801 -117.2635 6.0094 -0.2236 13.6562

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