GENERAL INFO

Title: 583U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H28N3O12P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2414.08691824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.4383 13.1094 -5.0130 33.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1307 -302.8166 -225.3580 6.7372 -29.7790 2.4404

JOB |

Energies

Energy Value Units
SCF Done: -2414.08691824 Eh
Zero-point correction 0.494316 Eh
Thermal correction to Energy 0.529797 Eh
Thermal correction to Enthalpy 0.530741 Eh
Thermal correction to Gibbs Free Energy 0.424679 Eh
Sum of electronic and zero-point Energies -2413.592603 Eh
Sum of electronic and thermal Energies -2413.557121 Eh
Sum of electronic and thermal Enthalpies -2413.556177 Eh
Sum of electronic and thermal Free Energies -2413.662239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.4383 13.1094 -5.0130 33.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1307 -302.8166 -225.3580 6.7372 -29.7790 2.4404

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