GENERAL INFO

Title: SR-int9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478495
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
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: -2339.63335855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8784 -7.1253 11.0722 13.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6532 -281.6345 -303.5003 19.0419 -29.3067 -2.3506

JOB |

Energies

Energy Value Units
SCF Done: -2339.63335855 Eh
Zero-point correction 0.719501 Eh
Thermal correction to Energy 0.779613 Eh
Thermal correction to Enthalpy 0.780668 Eh
Thermal correction to Gibbs Free Energy 0.616794 Eh
Sum of electronic and zero-point Energies -2338.913857 Eh
Sum of electronic and thermal Energies -2338.853745 Eh
Sum of electronic and thermal Enthalpies -2338.852690 Eh
Sum of electronic and thermal Free Energies -2339.016565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8784 -7.1253 11.0721 13.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6533 -281.6346 -303.5003 19.0419 -29.3067 -2.3506

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