GENERAL INFO

Title: 000165602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 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: -1989.25319044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0390 0.0349 3.4599 6.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3702 -121.3630 -128.0239 -0.3134 5.2311 5.7640

JOB |

Energies

Energy Value Units
SCF Done: -1989.25318505 Eh
Zero-point correction 0.245343 Eh
Thermal correction to Energy 0.266228 Eh
Thermal correction to Enthalpy 0.267172 Eh
Thermal correction to Gibbs Free Energy 0.189795 Eh
Sum of electronic and zero-point Energies -1989.007842 Eh
Sum of electronic and thermal Energies -1988.986957 Eh
Sum of electronic and thermal Enthalpies -1988.986013 Eh
Sum of electronic and thermal Free Energies -1989.063390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0720 0.4347 -3.3839 6.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4120 -119.2495 -130.7347 -1.3335 5.8959 -1.6128

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