GENERAL INFO

Title: Int-I_16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291960
Program: Gaussian 16 ES64L-G16RevC.01
Author: Alegre Requena, Juan Vicente
Formula: C42H44N6O9
Calculation type: Single point Structure
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2631.71906554 Eh
Zero-point correction 0.826315 Eh
Thermal correction to Energy 0.877122 Eh
Thermal correction to Enthalpy 0.878066 Eh
Thermal correction to Gibbs Free Energy 0.738940 Eh
Sum of electronic and zero-point Energies -2630.892750 Eh
Sum of electronic and thermal Energies -2630.841944 Eh
Sum of electronic and thermal Enthalpies -2630.841000 Eh
Sum of electronic and thermal Free Energies -2630.980126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4595 8.7788 4.1377 14.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.0856 -318.2685 -354.7682 -7.8695 -7.0107 6.5216

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