GENERAL INFO

Title: R-Int-IV_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291954
Program: Gaussian 16 ES64L-G16RevC.01
Author: Alegre Requena, Juan Vicente
Formula: C42H44N6O9
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2631.73486419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7579 6.9436 -5.7813 16.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2497 -306.3299 -348.5027 4.0755 -2.9188 -18.0394

JOB |

Energies

Energy Value Units
SCF Done: -2631.73486419 Eh
Zero-point correction 0.829437 Eh
Thermal correction to Energy 0.879857 Eh
Thermal correction to Enthalpy 0.880801 Eh
Thermal correction to Gibbs Free Energy 0.738685 Eh
Sum of electronic and zero-point Energies -2630.905427 Eh
Sum of electronic and thermal Energies -2630.855007 Eh
Sum of electronic and thermal Enthalpies -2630.854063 Eh
Sum of electronic and thermal Free Energies -2630.996180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7579 6.9436 -5.7813 16.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2497 -306.3299 -348.5026 4.0755 -2.9188 -18.0393

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