GENERAL INFO

Title: RR-int8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478486
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: -2339.64846376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2169 -0.7753 6.3259 6.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0045 -242.2275 -297.5010 -4.5926 15.8840 13.8892

JOB |

Energies

Energy Value Units
SCF Done: -2339.64846376 Eh
Zero-point correction 0.719296 Eh
Thermal correction to Energy 0.778943 Eh
Thermal correction to Enthalpy 0.779998 Eh
Thermal correction to Gibbs Free Energy 0.618196 Eh
Sum of electronic and zero-point Energies -2338.929168 Eh
Sum of electronic and thermal Energies -2338.869521 Eh
Sum of electronic and thermal Enthalpies -2338.868466 Eh
Sum of electronic and thermal Free Energies -2339.030267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2169 -0.7753 6.3259 6.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0046 -242.2275 -297.5010 -4.5926 15.8840 13.8892

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