GENERAL INFO

Title: 042C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492891
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N3O12P2
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: -2295.73367482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.3572 -9.3486 -4.3910 25.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.6507 -271.1107 -220.3409 -39.4037 -9.3711 5.7644

JOB |

Energies

Energy Value Units
SCF Done: -2295.73367482 Eh
Zero-point correction 0.392741 Eh
Thermal correction to Energy 0.424462 Eh
Thermal correction to Enthalpy 0.425406 Eh
Thermal correction to Gibbs Free Energy 0.325018 Eh
Sum of electronic and zero-point Energies -2295.340934 Eh
Sum of electronic and thermal Energies -2295.309213 Eh
Sum of electronic and thermal Enthalpies -2295.308268 Eh
Sum of electronic and thermal Free Energies -2295.408657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.3572 -9.3486 -4.3910 25.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.6507 -271.1107 -220.3409 -39.4037 -9.3711 5.7644

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