GENERAL INFO

Title: None3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492893
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H21N3O12P2
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: -2257.63506495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6365 -4.6516 1.0779 24.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2775 -283.0754 -214.4561 21.3584 22.1640 -10.0452

JOB |

Energies

Energy Value Units
SCF Done: -2257.63506495 Eh
Zero-point correction 0.387243 Eh
Thermal correction to Energy 0.419025 Eh
Thermal correction to Enthalpy 0.419970 Eh
Thermal correction to Gibbs Free Energy 0.318097 Eh
Sum of electronic and zero-point Energies -2257.247822 Eh
Sum of electronic and thermal Energies -2257.216040 Eh
Sum of electronic and thermal Enthalpies -2257.215095 Eh
Sum of electronic and thermal Free Energies -2257.316968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6365 -4.6516 1.0779 24.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2775 -283.0754 -214.4561 21.3584 22.1640 -10.0452

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