GENERAL INFO

Title: 000249087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N4O5P
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: -1786.52990330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6744 0.8747 -0.4988 2.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8443 -173.6263 -194.9289 19.6340 6.5861 2.7860

JOB |

Energies

Energy Value Units
SCF Done: -1786.52996677 Eh
Zero-point correction 0.418733 Eh
Thermal correction to Energy 0.449822 Eh
Thermal correction to Enthalpy 0.450766 Eh
Thermal correction to Gibbs Free Energy 0.352069 Eh
Sum of electronic and zero-point Energies -1786.111233 Eh
Sum of electronic and thermal Energies -1786.080145 Eh
Sum of electronic and thermal Enthalpies -1786.079200 Eh
Sum of electronic and thermal Free Energies -1786.177897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 0.8952 0.4442 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4015 -171.8696 -194.6342 -20.5228 5.8277 -1.4045

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