GENERAL INFO

Title: 522U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492961
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: -2466.03600401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7972 -7.3167 8.3663 16.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4980 -310.6132 -236.4787 -5.9048 8.3570 18.4620

JOB |

Energies

Energy Value Units
SCF Done: -2466.03600401 Eh
Zero-point correction 0.391603 Eh
Thermal correction to Energy 0.425359 Eh
Thermal correction to Enthalpy 0.426304 Eh
Thermal correction to Gibbs Free Energy 0.320327 Eh
Sum of electronic and zero-point Energies -2465.644401 Eh
Sum of electronic and thermal Energies -2465.610645 Eh
Sum of electronic and thermal Enthalpies -2465.609700 Eh
Sum of electronic and thermal Free Energies -2465.715677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7972 -7.3167 8.3663 16.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4980 -310.6132 -236.4787 -5.9048 8.3570 18.4620

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