GENERAL INFO

Title: RS-int8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478500
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: -2339.63258260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7208 -4.2639 1.7295 7.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1852 -272.5095 -281.2655 -14.3405 21.0131 14.0726

JOB |

Energies

Energy Value Units
SCF Done: -2339.63258260 Eh
Zero-point correction 0.718469 Eh
Thermal correction to Energy 0.778128 Eh
Thermal correction to Enthalpy 0.779183 Eh
Thermal correction to Gibbs Free Energy 0.618979 Eh
Sum of electronic and zero-point Energies -2338.914114 Eh
Sum of electronic and thermal Energies -2338.854454 Eh
Sum of electronic and thermal Enthalpies -2338.853399 Eh
Sum of electronic and thermal Free Energies -2339.013603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7208 -4.2639 1.7295 7.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1850 -272.5095 -281.2654 -14.3405 21.0130 14.0726

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