GENERAL INFO

Title: SR-ts8_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478637
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: -2339.55111439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6980 0.0099 -2.4369 4.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0512 -289.9141 -270.6036 -5.1415 -5.3203 -1.8608

JOB |

Energies

Energy Value Units
SCF Done: -2339.55111439 Eh
Zero-point correction 0.719540 Eh
Thermal correction to Energy 0.778906 Eh
Thermal correction to Enthalpy 0.779961 Eh
Thermal correction to Gibbs Free Energy 0.620064 Eh
Sum of electronic and zero-point Energies -2338.831574 Eh
Sum of electronic and thermal Energies -2338.772208 Eh
Sum of electronic and thermal Enthalpies -2338.771153 Eh
Sum of electronic and thermal Free Energies -2338.931050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6980 0.0099 -2.4370 4.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0511 -289.9140 -270.6035 -5.1415 -5.3202 -1.8608

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