GENERAL INFO

Title: 066A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492854
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H23N5O10P2
Calculation type: Geometry optimization Minimum
Method(s): M062X
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: -2294.06714379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.4558 -2.6688 6.4370 29.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.6130 -269.4364 -207.6841 12.9000 12.2422 8.4162

JOB |

Energies

Energy Value Units
SCF Done: -2294.06714379 Eh
Zero-point correction 0.424482 Eh
Thermal correction to Energy 0.457815 Eh
Thermal correction to Enthalpy 0.458759 Eh
Thermal correction to Gibbs Free Energy 0.349355 Eh
Sum of electronic and zero-point Energies -2293.642662 Eh
Sum of electronic and thermal Energies -2293.609329 Eh
Sum of electronic and thermal Enthalpies -2293.608385 Eh
Sum of electronic and thermal Free Energies -2293.717789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.4558 -2.6688 6.4370 29.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.6130 -269.4364 -207.6841 12.9000 12.2422 8.4162

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