GENERAL INFO

Title: RS-int11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478504
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: -2339.63959408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7641 4.0171 -1.6335 7.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2344 -256.0299 -309.6171 19.3644 0.7844 -11.0228

JOB |

Energies

Energy Value Units
SCF Done: -2339.63959408 Eh
Zero-point correction 0.719324 Eh
Thermal correction to Energy 0.779124 Eh
Thermal correction to Enthalpy 0.780179 Eh
Thermal correction to Gibbs Free Energy 0.620581 Eh
Sum of electronic and zero-point Energies -2338.920270 Eh
Sum of electronic and thermal Energies -2338.860470 Eh
Sum of electronic and thermal Enthalpies -2338.859415 Eh
Sum of electronic and thermal Free Energies -2339.019013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7641 4.0171 -1.6335 7.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2344 -256.0299 -309.6172 19.3644 0.7844 -11.0228

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