GENERAL INFO

Title: ts3_c0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478601
Program: Gaussian 16 ES64L-G16RevA.03
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: -1595.42041573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 -1.5508 -1.6985 2.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8062 -198.8632 -176.2240 13.7774 8.4324 15.2574

JOB |

Energies

Energy Value Units
SCF Done: -1595.42041573 Eh
Zero-point correction 0.482475 Eh
Thermal correction to Energy 0.523395 Eh
Thermal correction to Enthalpy 0.524450 Eh
Thermal correction to Gibbs Free Energy 0.403873 Eh
Sum of electronic and zero-point Energies -1594.937941 Eh
Sum of electronic and thermal Energies -1594.897021 Eh
Sum of electronic and thermal Enthalpies -1594.895966 Eh
Sum of electronic and thermal Free Energies -1595.016543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 -1.5508 -1.6984 2.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8061 -198.8632 -176.2240 13.7774 8.4324 15.2573

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