GENERAL INFO

Title: 03U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492937
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: -2202.29234037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0197 -8.3231 0.2267 18.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2248 -248.5445 -203.5045 -1.5271 18.7844 -3.0405

JOB |

Energies

Energy Value Units
SCF Done: -2202.29234037 Eh
Zero-point correction 0.370220 Eh
Thermal correction to Energy 0.400486 Eh
Thermal correction to Enthalpy 0.401431 Eh
Thermal correction to Gibbs Free Energy 0.303202 Eh
Sum of electronic and zero-point Energies -2201.922120 Eh
Sum of electronic and thermal Energies -2201.891854 Eh
Sum of electronic and thermal Enthalpies -2201.890910 Eh
Sum of electronic and thermal Free Energies -2201.989139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0197 -8.3231 0.2267 18.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2248 -248.5445 -203.5045 -1.5271 18.7844 -3.0405

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