GENERAL INFO

Title: 000258622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N2O3P
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: -1449.63717447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4525 -1.0433 3.7033 3.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5311 -148.1029 -153.7247 4.8018 -3.2642 -6.2822

JOB |

Energies

Energy Value Units
SCF Done: -1449.63714956 Eh
Zero-point correction 0.365726 Eh
Thermal correction to Energy 0.391490 Eh
Thermal correction to Enthalpy 0.392435 Eh
Thermal correction to Gibbs Free Energy 0.305808 Eh
Sum of electronic and zero-point Energies -1449.271423 Eh
Sum of electronic and thermal Energies -1449.245659 Eh
Sum of electronic and thermal Enthalpies -1449.244715 Eh
Sum of electronic and thermal Free Energies -1449.331341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 -0.9229 3.3699 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6917 -152.3786 -155.3731 -0.3577 -4.5734 -0.5956

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