GENERAL INFO

Title: RR-ts5_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478514
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
Calculation type: Geometry optimization TS
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: -2339.62712913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 2.3447 6.8991 7.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.3443 -238.3587 -304.4057 5.3221 20.3798 15.1161

JOB |

Energies

Energy Value Units
SCF Done: -2339.62712913 Eh
Zero-point correction 0.715166 Eh
Thermal correction to Energy 0.773888 Eh
Thermal correction to Enthalpy 0.774943 Eh
Thermal correction to Gibbs Free Energy 0.617325 Eh
Sum of electronic and zero-point Energies -2338.911963 Eh
Sum of electronic and thermal Energies -2338.853241 Eh
Sum of electronic and thermal Enthalpies -2338.852186 Eh
Sum of electronic and thermal Free Energies -2339.009804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 2.3447 6.8991 7.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.3443 -238.3587 -304.4057 5.3221 20.3798 15.1161

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