GENERAL INFO

Title: 000105430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 5 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: -3372.18361628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 3.2412 -3.8440 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8638 -158.2625 -172.4418 -3.0845 -0.4570 12.2636

JOB |

Energies

Energy Value Units
SCF Done: -3372.18346355 Eh
Zero-point correction 0.306361 Eh
Thermal correction to Energy 0.332965 Eh
Thermal correction to Enthalpy 0.333909 Eh
Thermal correction to Gibbs Free Energy 0.241923 Eh
Sum of electronic and zero-point Energies -3371.877103 Eh
Sum of electronic and thermal Energies -3371.850498 Eh
Sum of electronic and thermal Enthalpies -3371.849554 Eh
Sum of electronic and thermal Free Energies -3371.941540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5603 -2.4011 -4.1421 5.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5632 -159.4037 -175.3228 14.0295 -3.8861 -7.9503

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