GENERAL INFO

Title: 000261237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N3O5P
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: -2575.14085521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 -6.1601 -1.6332 6.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3918 -234.0489 -206.4423 3.2986 -3.9954 5.9676

JOB |

Energies

Energy Value Units
SCF Done: -2575.14078930 Eh
Zero-point correction 0.395989 Eh
Thermal correction to Energy 0.427845 Eh
Thermal correction to Enthalpy 0.428789 Eh
Thermal correction to Gibbs Free Energy 0.328109 Eh
Sum of electronic and zero-point Energies -2574.744800 Eh
Sum of electronic and thermal Energies -2574.712944 Eh
Sum of electronic and thermal Enthalpies -2574.712000 Eh
Sum of electronic and thermal Free Energies -2574.812680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4188 5.9593 -2.3730 6.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0439 -237.3771 -204.4062 -9.9712 5.3632 -3.4864

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