GENERAL INFO

Title: 34832G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492923
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C23H32N6O17P2
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: -3185.35322038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-48.2869 -6.5681 -2.7842 48.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-595.3028 -357.7163 -319.9451 2.7551 26.9240 -35.5781

JOB |

Energies

Energy Value Units
SCF Done: -3185.35322038 Eh
Zero-point correction 0.612620 Eh
Thermal correction to Energy 0.661426 Eh
Thermal correction to Enthalpy 0.662370 Eh
Thermal correction to Gibbs Free Energy 0.522168 Eh
Sum of electronic and zero-point Energies -3184.740600 Eh
Sum of electronic and thermal Energies -3184.691795 Eh
Sum of electronic and thermal Enthalpies -3184.690851 Eh
Sum of electronic and thermal Free Energies -3184.831053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-48.2869 -6.5681 -2.7842 48.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-595.3028 -357.7163 -319.9451 2.7551 26.9240 -35.5781

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