GENERAL INFO

Title: 106G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492932
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C25H38N5O18P2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3285.54266864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9634 17.6551 -1.5896 49.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-405.0359 -256.1625 -356.7347 -35.2195 28.0376 46.3397

JOB |

Energies

Energy Value Units
SCF Done: -3285.54266864 Eh
Zero-point correction 0.701216 Eh
Thermal correction to Energy 0.750614 Eh
Thermal correction to Enthalpy 0.751558 Eh
Thermal correction to Gibbs Free Energy 0.613070 Eh
Sum of electronic and zero-point Energies -3284.841452 Eh
Sum of electronic and thermal Energies -3284.792055 Eh
Sum of electronic and thermal Enthalpies -3284.791111 Eh
Sum of electronic and thermal Free Energies -3284.929599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9634 17.6551 -1.5896 49.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-405.0359 -256.1625 -356.7347 -35.2195 28.0376 46.3397

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