GENERAL INFO

Title: ts4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478605
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: -1595.46858322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8867 -0.6183 -3.6938 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6848 -200.4846 -175.1108 9.0729 11.1893 7.1724

JOB |

Energies

Energy Value Units
SCF Done: -1595.46858322 Eh
Zero-point correction 0.478901 Eh
Thermal correction to Energy 0.519756 Eh
Thermal correction to Enthalpy 0.520811 Eh
Thermal correction to Gibbs Free Energy 0.400002 Eh
Sum of electronic and zero-point Energies -1594.989682 Eh
Sum of electronic and thermal Energies -1594.948827 Eh
Sum of electronic and thermal Enthalpies -1594.947772 Eh
Sum of electronic and thermal Free Energies -1595.068581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8867 -0.6183 -3.6938 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6846 -200.4845 -175.1107 9.0729 11.1892 7.1724

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