GENERAL INFO

Title: 051U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492982
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H23N3O14P2
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: -2485.47337837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8242 26.8116 -8.7121 28.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.9878 -313.8143 -244.5369 -33.3931 31.4825 24.4701

JOB |

Energies

Energy Value Units
SCF Done: -2485.47337837 Eh
Zero-point correction 0.435332 Eh
Thermal correction to Energy 0.469657 Eh
Thermal correction to Enthalpy 0.470601 Eh
Thermal correction to Gibbs Free Energy 0.365718 Eh
Sum of electronic and zero-point Energies -2485.038046 Eh
Sum of electronic and thermal Energies -2485.003721 Eh
Sum of electronic and thermal Enthalpies -2485.002777 Eh
Sum of electronic and thermal Free Energies -2485.107660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8242 26.8116 -8.7121 28.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.9878 -313.8143 -244.5369 -33.3931 31.4825 24.4701

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