GENERAL INFO

Title: 21C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492898
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H29N5O12P2
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

JOB |

Energies

Energy Value Units
SCF Done: -2524.31168611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.9765 6.8783 -10.3302 30.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.9355 -369.7269 -243.5723 -110.7866 127.0631 -22.7540

JOB |

Energies

Energy Value Units
SCF Done: -2524.31168611 Eh
Zero-point correction 0.515844 Eh
Thermal correction to Energy 0.554003 Eh
Thermal correction to Enthalpy 0.554947 Eh
Thermal correction to Gibbs Free Energy 0.437219 Eh
Sum of electronic and zero-point Energies -2523.795842 Eh
Sum of electronic and thermal Energies -2523.757683 Eh
Sum of electronic and thermal Enthalpies -2523.756739 Eh
Sum of electronic and thermal Free Energies -2523.874467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.9765 6.8783 -10.3302 30.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.9355 -369.7269 -243.5723 -110.7866 127.0631 -22.7540

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