GENERAL INFO

Title: 63A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492866
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C18H25N6O14P2
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -2765.34852487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3691 -0.1326 -14.8624 14.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-817.5756 -347.1738 -305.6444 -8.2637 -91.7239 16.0475

JOB |

Energies

Energy Value Units
SCF Done: -2765.34852487 Eh
Zero-point correction 0.487778 Eh
Thermal correction to Energy 0.527934 Eh
Thermal correction to Enthalpy 0.528878 Eh
Thermal correction to Gibbs Free Energy 0.405826 Eh
Sum of electronic and zero-point Energies -2764.860747 Eh
Sum of electronic and thermal Energies -2764.820591 Eh
Sum of electronic and thermal Enthalpies -2764.819647 Eh
Sum of electronic and thermal Free Energies -2764.942699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3691 -0.1326 -14.8624 14.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-817.5757 -347.1738 -305.6444 -8.2637 -91.7239 16.0475

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