GENERAL INFO

Title: RR-ts5_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478397
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: -2339.58015024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0370 3.5695 3.0219 4.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.6160 -271.8395 -299.1766 10.1392 17.1183 13.1500

JOB |

Energies

Energy Value Units
SCF Done: -2339.58015024 Eh
Zero-point correction 0.717469 Eh
Thermal correction to Energy 0.775536 Eh
Thermal correction to Enthalpy 0.776591 Eh
Thermal correction to Gibbs Free Energy 0.621447 Eh
Sum of electronic and zero-point Energies -2338.862681 Eh
Sum of electronic and thermal Energies -2338.804614 Eh
Sum of electronic and thermal Enthalpies -2338.803559 Eh
Sum of electronic and thermal Free Energies -2338.958703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0370 3.5695 3.0219 4.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.6159 -271.8395 -299.1766 10.1393 17.1182 13.1500

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