GENERAL INFO

Title: 000279200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N3O5P
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: -1732.40871851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0369 -4.1171 -0.0767 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4657 -225.8844 -176.0596 -6.1322 1.1454 10.8022

JOB |

Energies

Energy Value Units
SCF Done: -1732.40873611 Eh
Zero-point correction 0.424716 Eh
Thermal correction to Energy 0.455377 Eh
Thermal correction to Enthalpy 0.456321 Eh
Thermal correction to Gibbs Free Energy 0.357926 Eh
Sum of electronic and zero-point Energies -1731.984020 Eh
Sum of electronic and thermal Energies -1731.953360 Eh
Sum of electronic and thermal Enthalpies -1731.952415 Eh
Sum of electronic and thermal Free Energies -1732.050810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 -4.0447 0.7123 4.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5673 -226.5951 -173.9865 10.4254 0.6077 -2.3853

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