GENERAL INFO

Title: 05C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492889
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: -2182.43532184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6528 -6.3715 2.8560 22.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6628 -284.4752 -206.5282 15.9480 26.7079 -8.6624

JOB |

Energies

Energy Value Units
SCF Done: -2182.43532184 Eh
Zero-point correction 0.381720 Eh
Thermal correction to Energy 0.412486 Eh
Thermal correction to Enthalpy 0.413430 Eh
Thermal correction to Gibbs Free Energy 0.313541 Eh
Sum of electronic and zero-point Energies -2182.053602 Eh
Sum of electronic and thermal Energies -2182.022836 Eh
Sum of electronic and thermal Enthalpies -2182.021892 Eh
Sum of electronic and thermal Free Energies -2182.121781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6528 -6.3715 2.8560 22.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6628 -284.4752 -206.5282 15.9480 26.7079 -8.6624

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