GENERAL INFO

Title: 0522U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492962
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H22N2O15P2
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: -2505.30779929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3825 -9.1128 2.3663 14.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2709 -308.7239 -249.9875 16.2730 22.9080 26.0223

JOB |

Energies

Energy Value Units
SCF Done: -2505.30779929 Eh
Zero-point correction 0.419402 Eh
Thermal correction to Energy 0.454961 Eh
Thermal correction to Enthalpy 0.455905 Eh
Thermal correction to Gibbs Free Energy 0.346689 Eh
Sum of electronic and zero-point Energies -2504.888398 Eh
Sum of electronic and thermal Energies -2504.852838 Eh
Sum of electronic and thermal Enthalpies -2504.851894 Eh
Sum of electronic and thermal Free Energies -2504.961110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3825 -9.1128 2.3663 14.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2709 -308.7239 -249.9875 16.2730 22.9080 26.0223

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