GENERAL INFO

Title: R-ts2_c4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478408
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H29O5PdNa
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: -1595.46008761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -0.9415 -4.4731 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0654 -185.8124 -189.3603 -0.8171 -7.4737 0.1608

JOB |

Energies

Energy Value Units
SCF Done: -1595.46008761 Eh
Zero-point correction 0.483520 Eh
Thermal correction to Energy 0.523711 Eh
Thermal correction to Enthalpy 0.524766 Eh
Thermal correction to Gibbs Free Energy 0.407090 Eh
Sum of electronic and zero-point Energies -1594.976567 Eh
Sum of electronic and thermal Energies -1594.936376 Eh
Sum of electronic and thermal Enthalpies -1594.935321 Eh
Sum of electronic and thermal Free Energies -1595.052998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -0.9415 -4.4732 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0653 -185.8124 -189.3603 -0.8170 -7.4737 0.1608

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