GENERAL INFO

Title: 20.511U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492980
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H22N3O11P2Se
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: -4582.36171933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2845 -30.1089 16.0009 36.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.9452 -183.0799 -217.2206 16.5301 13.6455 -49.0323

JOB |

Energies

Energy Value Units
SCF Done: -4582.36171933 Eh
Zero-point correction 0.402052 Eh
Thermal correction to Energy 0.433551 Eh
Thermal correction to Enthalpy 0.434495 Eh
Thermal correction to Gibbs Free Energy 0.333906 Eh
Sum of electronic and zero-point Energies -4581.959667 Eh
Sum of electronic and thermal Energies -4581.928168 Eh
Sum of electronic and thermal Enthalpies -4581.927224 Eh
Sum of electronic and thermal Free Energies -4582.027814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2845 -30.1089 16.0009 36.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.9452 -183.0799 -217.2206 16.5301 13.6455 -49.0323

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