GENERAL INFO

Title: R-int7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478463
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2531.04492965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2707 -3.7333 -0.0807 6.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7636 -303.4119 -301.2623 2.2307 -25.5502 -3.7071

JOB |

Energies

Energy Value Units
SCF Done: -2531.04492965 Eh
Zero-point correction 0.776919 Eh
Thermal correction to Energy 0.838318 Eh
Thermal correction to Enthalpy 0.839373 Eh
Thermal correction to Gibbs Free Energy 0.677270 Eh
Sum of electronic and zero-point Energies -2530.268010 Eh
Sum of electronic and thermal Energies -2530.206611 Eh
Sum of electronic and thermal Enthalpies -2530.205556 Eh
Sum of electronic and thermal Free Energies -2530.367660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2707 -3.7332 -0.0807 6.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7636 -303.4119 -301.2623 2.2307 -25.5502 -3.7071

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