GENERAL INFO

Title: 44C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492882
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H21N3O11P2
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: -2182.43417403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8013 9.2155 -12.5558 25.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4843 -246.4699 -222.9631 -50.0244 30.7292 -9.9919

JOB |

Energies

Energy Value Units
SCF Done: -2182.43417403 Eh
Zero-point correction 0.383250 Eh
Thermal correction to Energy 0.413757 Eh
Thermal correction to Enthalpy 0.414701 Eh
Thermal correction to Gibbs Free Energy 0.315726 Eh
Sum of electronic and zero-point Energies -2182.050924 Eh
Sum of electronic and thermal Energies -2182.020417 Eh
Sum of electronic and thermal Enthalpies -2182.019473 Eh
Sum of electronic and thermal Free Energies -2182.118448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.8013 9.2155 -12.5558 25.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4843 -246.4698 -222.9631 -50.0244 30.7292 -9.9919

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