GENERAL INFO

Title: 0U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492936
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H18N2O12P2
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: -2163.00665090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0274 -7.4652 -6.2062 17.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.8836 -247.9854 -188.5960 -9.2301 21.5184 -1.9275

JOB |

Energies

Energy Value Units
SCF Done: -2163.00665090 Eh
Zero-point correction 0.342181 Eh
Thermal correction to Energy 0.370978 Eh
Thermal correction to Enthalpy 0.371923 Eh
Thermal correction to Gibbs Free Energy 0.276957 Eh
Sum of electronic and zero-point Energies -2162.664470 Eh
Sum of electronic and thermal Energies -2162.635673 Eh
Sum of electronic and thermal Enthalpies -2162.634728 Eh
Sum of electronic and thermal Free Energies -2162.729694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0274 -7.4652 -6.2062 17.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.8836 -247.9854 -188.5960 -9.2301 21.5184 -1.9275

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