GENERAL INFO

Title: SR-ts5_c6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478518
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: -2339.61214996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0350 -0.7088 5.2753 5.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4510 -307.0401 -286.5235 -3.1422 -22.0290 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -2339.61214996 Eh
Zero-point correction 0.715044 Eh
Thermal correction to Energy 0.773923 Eh
Thermal correction to Enthalpy 0.774978 Eh
Thermal correction to Gibbs Free Energy 0.616778 Eh
Sum of electronic and zero-point Energies -2338.897106 Eh
Sum of electronic and thermal Energies -2338.838227 Eh
Sum of electronic and thermal Enthalpies -2338.837172 Eh
Sum of electronic and thermal Free Energies -2338.995372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0350 -0.7088 5.2754 5.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4510 -307.0401 -286.5235 -3.1421 -22.0290 1.0053

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