GENERAL INFO

Title: 000279197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N3O3P
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: -1503.64315193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7870 3.6822 2.8993 5.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4199 -194.2585 -166.4138 10.4439 -8.1546 9.1443

JOB |

Energies

Energy Value Units
SCF Done: -1503.64308947 Eh
Zero-point correction 0.360148 Eh
Thermal correction to Energy 0.385601 Eh
Thermal correction to Enthalpy 0.386545 Eh
Thermal correction to Gibbs Free Energy 0.298982 Eh
Sum of electronic and zero-point Energies -1503.282942 Eh
Sum of electronic and thermal Energies -1503.257489 Eh
Sum of electronic and thermal Enthalpies -1503.256545 Eh
Sum of electronic and thermal Free Energies -1503.344107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8901 0.3239 -3.1497 5.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9605 -155.9555 -165.5514 -16.3876 -10.1852 0.7063

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