GENERAL INFO

Title: 000262512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26Cl2N3O3P
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: -2503.39546531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5109 3.0771 -2.1029 3.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5962 -211.3780 -235.3105 -1.3740 8.3964 18.7904

JOB |

Energies

Energy Value Units
SCF Done: -2503.39531626 Eh
Zero-point correction 0.441396 Eh
Thermal correction to Energy 0.475111 Eh
Thermal correction to Enthalpy 0.476055 Eh
Thermal correction to Gibbs Free Energy 0.370715 Eh
Sum of electronic and zero-point Energies -2502.953920 Eh
Sum of electronic and thermal Energies -2502.920205 Eh
Sum of electronic and thermal Enthalpies -2502.919261 Eh
Sum of electronic and thermal Free Energies -2503.024601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2484 3.7100 -0.5703 3.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6705 -232.4376 -215.5901 6.6029 4.9135 22.6256

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