GENERAL INFO

Title: 69A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492877
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H22N6O13P2
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2650.07950407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6862 -0.9698 4.9084 34.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6121 -331.2550 -251.2569 48.3805 32.4162 39.2473

JOB |

Energies

Energy Value Units
SCF Done: -2650.07950407 Eh
Zero-point correction 0.444917 Eh
Thermal correction to Energy 0.481709 Eh
Thermal correction to Enthalpy 0.482653 Eh
Thermal correction to Gibbs Free Energy 0.368739 Eh
Sum of electronic and zero-point Energies -2649.634587 Eh
Sum of electronic and thermal Energies -2649.597795 Eh
Sum of electronic and thermal Enthalpies -2649.596851 Eh
Sum of electronic and thermal Free Energies -2649.710765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6862 -0.9698 4.9084 34.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6121 -331.2550 -251.2569 48.3805 32.4162 39.2473

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