GENERAL INFO

Title: 0503U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492966
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C15H22N2O15P2
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: -2505.28732466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8259 -11.2874 5.3344 22.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.5331 -293.5810 -230.9220 33.3163 21.9637 -3.4361

JOB |

Energies

Energy Value Units
SCF Done: -2505.28732466 Eh
Zero-point correction 0.418722 Eh
Thermal correction to Energy 0.454114 Eh
Thermal correction to Enthalpy 0.455058 Eh
Thermal correction to Gibbs Free Energy 0.345178 Eh
Sum of electronic and zero-point Energies -2504.868602 Eh
Sum of electronic and thermal Energies -2504.833211 Eh
Sum of electronic and thermal Enthalpies -2504.832267 Eh
Sum of electronic and thermal Free Energies -2504.942146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8259 -11.2874 5.3344 22.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.5331 -293.5810 -230.9220 33.3163 21.9637 -3.4361

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