GENERAL INFO

Title: SS-int9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478480
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: -2339.64972866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3064 10.8756 -4.8192 12.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1202 -281.4878 -288.0739 -23.9197 9.5911 10.6786

JOB |

Energies

Energy Value Units
SCF Done: -2339.64972866 Eh
Zero-point correction 0.720920 Eh
Thermal correction to Energy 0.780098 Eh
Thermal correction to Enthalpy 0.781153 Eh
Thermal correction to Gibbs Free Energy 0.622388 Eh
Sum of electronic and zero-point Energies -2338.928809 Eh
Sum of electronic and thermal Energies -2338.869630 Eh
Sum of electronic and thermal Enthalpies -2338.868575 Eh
Sum of electronic and thermal Free Energies -2339.027340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3064 10.8755 -4.8192 12.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1203 -281.4879 -288.0739 -23.9197 9.5910 10.6785

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