GENERAL INFO

Title: 09U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492947
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: -2163.01661888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8389 7.1174 -1.3573 13.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4304 -221.3982 -214.4477 -10.1852 -11.5920 -27.9182

JOB |

Energies

Energy Value Units
SCF Done: -2163.01661888 Eh
Zero-point correction 0.342129 Eh
Thermal correction to Energy 0.370984 Eh
Thermal correction to Enthalpy 0.371928 Eh
Thermal correction to Gibbs Free Energy 0.277351 Eh
Sum of electronic and zero-point Energies -2162.674490 Eh
Sum of electronic and thermal Energies -2162.645635 Eh
Sum of electronic and thermal Enthalpies -2162.644691 Eh
Sum of electronic and thermal Free Energies -2162.739268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8389 7.1174 -1.3573 13.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4304 -221.3982 -214.4477 -10.1852 -11.5920 -27.9182

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