GENERAL INFO

Title: 61A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492872
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H25N5O10P2
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: -2371.47420026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.9906 -2.7118 -4.5320 32.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.1033 -301.5483 -244.4771 -7.0220 6.8581 -8.3198

JOB |

Energies

Energy Value Units
SCF Done: -2371.47420026 Eh
Zero-point correction 0.458393 Eh
Thermal correction to Energy 0.493372 Eh
Thermal correction to Enthalpy 0.494317 Eh
Thermal correction to Gibbs Free Energy 0.384011 Eh
Sum of electronic and zero-point Energies -2371.015807 Eh
Sum of electronic and thermal Energies -2370.980828 Eh
Sum of electronic and thermal Enthalpies -2370.979884 Eh
Sum of electronic and thermal Free Energies -2371.090189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-31.9906 -2.7118 -4.5320 32.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.1033 -301.5483 -244.4771 -7.0220 6.8581 -8.3198

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