GENERAL INFO

Title: 053U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492948
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N3O13P2
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: -2370.97350524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0890 -3.8149 -4.3847 18.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4029 -278.6711 -229.5273 -24.7660 39.7336 -35.4035

JOB |

Energies

Energy Value Units
SCF Done: -2370.97350524 Eh
Zero-point correction 0.397788 Eh
Thermal correction to Energy 0.431220 Eh
Thermal correction to Enthalpy 0.432165 Eh
Thermal correction to Gibbs Free Energy 0.326133 Eh
Sum of electronic and zero-point Energies -2370.575717 Eh
Sum of electronic and thermal Energies -2370.542285 Eh
Sum of electronic and thermal Enthalpies -2370.541341 Eh
Sum of electronic and thermal Free Energies -2370.647373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0890 -3.8149 -4.3847 18.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4029 -278.6711 -229.5273 -24.7660 39.7336 -35.4035

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