GENERAL INFO

Title: 58U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492952
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H20N2O12P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2164.24246327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9372 -2.7359 -7.4428 14.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6676 -264.3666 -216.2170 -3.8594 4.1804 -13.4632

JOB |

Energies

Energy Value Units
SCF Done: -2164.24246327 Eh
Zero-point correction 0.365726 Eh
Thermal correction to Energy 0.394787 Eh
Thermal correction to Enthalpy 0.395731 Eh
Thermal correction to Gibbs Free Energy 0.300603 Eh
Sum of electronic and zero-point Energies -2163.876737 Eh
Sum of electronic and thermal Energies -2163.847677 Eh
Sum of electronic and thermal Enthalpies -2163.846733 Eh
Sum of electronic and thermal Free Energies -2163.941860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9372 -2.7359 -7.4428 14.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6676 -264.3666 -216.2170 -3.8594 4.1804 -13.4632

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