GENERAL INFO

Title: 05U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492938
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H20N2O12P2
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: -2202.30523141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2486 -10.9229 1.6038 16.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4832 -260.2375 -203.0054 23.5879 14.7676 -5.1944

JOB |

Energies

Energy Value Units
SCF Done: -2202.30523141 Eh
Zero-point correction 0.370179 Eh
Thermal correction to Energy 0.400374 Eh
Thermal correction to Enthalpy 0.401318 Eh
Thermal correction to Gibbs Free Energy 0.304323 Eh
Sum of electronic and zero-point Energies -2201.935052 Eh
Sum of electronic and thermal Energies -2201.904858 Eh
Sum of electronic and thermal Enthalpies -2201.903913 Eh
Sum of electronic and thermal Free Energies -2202.000909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2486 -10.9229 1.6038 16.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4832 -260.2375 -203.0054 23.5879 14.7676 -5.1944

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