GENERAL INFO

Title: 8U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H18N2O12P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2124.94630386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8221 4.9315 -7.3144 13.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8520 -231.9861 -209.4572 -14.5029 -5.7547 -8.8492

JOB |

Energies

Energy Value Units
SCF Done: -2124.94630386 Eh
Zero-point correction 0.337921 Eh
Thermal correction to Energy 0.365321 Eh
Thermal correction to Enthalpy 0.366265 Eh
Thermal correction to Gibbs Free Energy 0.275758 Eh
Sum of electronic and zero-point Energies -2124.608383 Eh
Sum of electronic and thermal Energies -2124.580983 Eh
Sum of electronic and thermal Enthalpies -2124.580039 Eh
Sum of electronic and thermal Free Energies -2124.670545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8221 4.9315 -7.3144 13.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8520 -231.9861 -209.4572 -14.5029 -5.7547 -8.8492

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