GENERAL INFO

Title: 308U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492972
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H25N3O14P2
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: -2486.70187071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1833 8.1853 -4.0444 20.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.9310 -269.0925 -249.2353 81.5507 43.4852 17.8970

JOB |

Energies

Energy Value Units
SCF Done: -2486.70187071 Eh
Zero-point correction 0.458526 Eh
Thermal correction to Energy 0.493920 Eh
Thermal correction to Enthalpy 0.494864 Eh
Thermal correction to Gibbs Free Energy 0.383803 Eh
Sum of electronic and zero-point Energies -2486.243345 Eh
Sum of electronic and thermal Energies -2486.207951 Eh
Sum of electronic and thermal Enthalpies -2486.207007 Eh
Sum of electronic and thermal Free Energies -2486.318068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1833 8.1853 -4.0444 20.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.9310 -269.0925 -249.2353 81.5507 43.4852 17.8970

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