GENERAL INFO

Title: 000275842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2O5P
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: -2292.69952030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7649 2.6054 3.1686 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6335 -156.3839 -163.7963 -14.8931 2.7427 -6.7986

JOB |

Energies

Energy Value Units
SCF Done: -2292.69952530 Eh
Zero-point correction 0.282942 Eh
Thermal correction to Energy 0.308672 Eh
Thermal correction to Enthalpy 0.309616 Eh
Thermal correction to Gibbs Free Energy 0.224662 Eh
Sum of electronic and zero-point Energies -2292.416583 Eh
Sum of electronic and thermal Energies -2292.390853 Eh
Sum of electronic and thermal Enthalpies -2292.389909 Eh
Sum of electronic and thermal Free Energies -2292.474863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6521 2.6586 -3.2204 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4450 -152.8012 -163.9527 14.2379 0.8881 6.9356

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