GENERAL INFO

Title: RR-in12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478492
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: -2339.68188411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8105 -6.3316 -7.4008 10.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0364 -266.2443 -295.2310 8.0802 -1.0399 -10.0378

JOB |

Energies

Energy Value Units
SCF Done: -2339.68188411 Eh
Zero-point correction 0.720278 Eh
Thermal correction to Energy 0.779547 Eh
Thermal correction to Enthalpy 0.780602 Eh
Thermal correction to Gibbs Free Energy 0.620742 Eh
Sum of electronic and zero-point Energies -2338.961606 Eh
Sum of electronic and thermal Energies -2338.902338 Eh
Sum of electronic and thermal Enthalpies -2338.901283 Eh
Sum of electronic and thermal Free Energies -2339.061142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8105 -6.3316 -7.4008 10.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0364 -266.2443 -295.2311 8.0802 -1.0399 -10.0378

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