GENERAL INFO

Title: 503U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H20N2O15P2
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: -2466.01326172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8348 -8.5860 2.6783 18.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.2387 -311.7262 -231.1195 21.4257 28.0479 7.4210

JOB |

Energies

Energy Value Units
SCF Done: -2466.01326172 Eh
Zero-point correction 0.390818 Eh
Thermal correction to Energy 0.424172 Eh
Thermal correction to Enthalpy 0.425116 Eh
Thermal correction to Gibbs Free Energy 0.321861 Eh
Sum of electronic and zero-point Energies -2465.622444 Eh
Sum of electronic and thermal Energies -2465.589090 Eh
Sum of electronic and thermal Enthalpies -2465.588146 Eh
Sum of electronic and thermal Free Energies -2465.691401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8348 -8.5860 2.6783 18.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.2387 -311.7262 -231.1195 21.4257 28.0479 7.4210

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