GENERAL INFO

Title: 000249033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl5NO2P
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: -3158.17593124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1486 2.1243 0.8785 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7915 -150.5965 -159.8664 -1.0149 10.9964 -6.8310

JOB |

Energies

Energy Value Units
SCF Done: -3158.17584880 Eh
Zero-point correction 0.208596 Eh
Thermal correction to Energy 0.230604 Eh
Thermal correction to Enthalpy 0.231549 Eh
Thermal correction to Gibbs Free Energy 0.150998 Eh
Sum of electronic and zero-point Energies -3157.967253 Eh
Sum of electronic and thermal Energies -3157.945244 Eh
Sum of electronic and thermal Enthalpies -3157.944300 Eh
Sum of electronic and thermal Free Energies -3158.024850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4791 -1.5729 -0.8045 2.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4839 -145.1750 -150.9092 10.9542 -10.0293 0.0533

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