GENERAL INFO

Title: R-Int-III_21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291956
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: -2631.71355333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2661 11.0104 -6.3784 15.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.6572 -315.2350 -309.0694 -33.1457 -20.1873 -14.6062

JOB |

Energies

Energy Value Units
SCF Done: -2631.71355332 Eh
Zero-point correction 0.826862 Eh
Thermal correction to Energy 0.877788 Eh
Thermal correction to Enthalpy 0.878732 Eh
Thermal correction to Gibbs Free Energy 0.733912 Eh
Sum of electronic and zero-point Energies -2630.886691 Eh
Sum of electronic and thermal Energies -2630.835766 Eh
Sum of electronic and thermal Enthalpies -2630.834821 Eh
Sum of electronic and thermal Free Energies -2630.979641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2661 11.0104 -6.3784 15.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.6572 -315.2350 -309.0694 -33.1457 -20.1873 -14.6062

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