GENERAL INFO

Title: 3480G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492922
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C21H31N6O14P2
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: -2882.89644311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
63.3902 -6.6438 -4.8131 63.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.0763 -318.4928 -256.0775 -30.5365 -58.1532 -8.0718

JOB |

Energies

Energy Value Units
SCF Done: -2882.89644311 Eh
Zero-point correction 0.580092 Eh
Thermal correction to Energy 0.623868 Eh
Thermal correction to Enthalpy 0.624812 Eh
Thermal correction to Gibbs Free Energy 0.497258 Eh
Sum of electronic and zero-point Energies -2882.316351 Eh
Sum of electronic and thermal Energies -2882.272575 Eh
Sum of electronic and thermal Enthalpies -2882.271631 Eh
Sum of electronic and thermal Free Energies -2882.399185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
63.3902 -6.6438 -4.8131 63.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.0763 -318.4928 -256.0775 -30.5365 -58.1532 -8.0719

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