GENERAL INFO

Title: R-ts1prime_a_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478349
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C21H23O6PdNa
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: -1552.91482355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 -0.4524 -1.0605 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2070 -161.4080 -174.7840 2.4583 5.4489 3.5112

JOB |

Energies

Energy Value Units
SCF Done: -1552.91482355 Eh
Zero-point correction 0.397505 Eh
Thermal correction to Energy 0.435509 Eh
Thermal correction to Enthalpy 0.436564 Eh
Thermal correction to Gibbs Free Energy 0.317140 Eh
Sum of electronic and zero-point Energies -1552.517318 Eh
Sum of electronic and thermal Energies -1552.479315 Eh
Sum of electronic and thermal Enthalpies -1552.478260 Eh
Sum of electronic and thermal Free Energies -1552.597683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 -0.4524 -1.0604 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2072 -161.4080 -174.7840 2.4583 5.4489 3.5112

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