GENERAL INFO

Title: 000268579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N6O5P
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: -1819.87340940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -5.8380 1.8229 6.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3713 -225.4504 -189.2942 -24.1294 6.7330 -0.3888

JOB |

Energies

Energy Value Units
SCF Done: -1819.87340754 Eh
Zero-point correction 0.415512 Eh
Thermal correction to Energy 0.447296 Eh
Thermal correction to Enthalpy 0.448240 Eh
Thermal correction to Gibbs Free Energy 0.345366 Eh
Sum of electronic and zero-point Energies -1819.457896 Eh
Sum of electronic and thermal Energies -1819.426111 Eh
Sum of electronic and thermal Enthalpies -1819.425167 Eh
Sum of electronic and thermal Free Energies -1819.528042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7174 -5.9621 1.7883 6.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3476 -223.9541 -188.9703 -12.6703 4.7522 -1.4658

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