GENERAL INFO

Title: 000014034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 3 O 4 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: -2374.92165500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2561 -0.8884 -0.8750 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2733 -115.4901 -149.6141 -8.6798 0.5444 -8.1468

JOB |

Energies

Energy Value Units
SCF Done: -2374.92167445 Eh
Zero-point correction 0.270655 Eh
Thermal correction to Energy 0.292345 Eh
Thermal correction to Enthalpy 0.293289 Eh
Thermal correction to Gibbs Free Energy 0.211662 Eh
Sum of electronic and zero-point Energies -2374.651020 Eh
Sum of electronic and thermal Energies -2374.629329 Eh
Sum of electronic and thermal Enthalpies -2374.628385 Eh
Sum of electronic and thermal Free Energies -2374.710012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7531 -2.0746 -0.5221 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2425 -111.2721 -150.8723 0.7601 0.2010 -6.7516

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