GENERAL INFO

Title: 000243540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N2O2P
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: -1376.77763202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1574 0.0337 2.2738 2.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2922 -142.9663 -157.2243 -4.0829 -8.0180 1.3347

JOB |

Energies

Energy Value Units
SCF Done: -1376.77764015 Eh
Zero-point correction 0.405626 Eh
Thermal correction to Energy 0.430619 Eh
Thermal correction to Enthalpy 0.431564 Eh
Thermal correction to Gibbs Free Energy 0.347703 Eh
Sum of electronic and zero-point Energies -1376.372014 Eh
Sum of electronic and thermal Energies -1376.347021 Eh
Sum of electronic and thermal Enthalpies -1376.346077 Eh
Sum of electronic and thermal Free Energies -1376.429937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 1.0068 2.0096 2.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7802 -147.4131 -152.9466 -1.4244 6.7387 -7.5738

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