GENERAL INFO

Title: SS-in8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478478
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: -2339.65241027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5353 6.9179 -2.6180 7.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9415 -276.7913 -278.1572 -14.1070 11.3007 7.0256

JOB |

Energies

Energy Value Units
SCF Done: -2339.65241027 Eh
Zero-point correction 0.719530 Eh
Thermal correction to Energy 0.778859 Eh
Thermal correction to Enthalpy 0.779914 Eh
Thermal correction to Gibbs Free Energy 0.620654 Eh
Sum of electronic and zero-point Energies -2338.932880 Eh
Sum of electronic and thermal Energies -2338.873551 Eh
Sum of electronic and thermal Enthalpies -2338.872496 Eh
Sum of electronic and thermal Free Energies -2339.031757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5354 6.9179 -2.6180 7.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9415 -276.7913 -278.1573 -14.1070 11.3007 7.0256

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