GENERAL INFO

Title: R-ts2prime_c11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478416
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: -1595.45583529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3205 -2.1725 -3.8664 5.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7278 -195.5708 -188.9069 6.7259 3.8080 1.1087

JOB |

Energies

Energy Value Units
SCF Done: -1595.45583529 Eh
Zero-point correction 0.482724 Eh
Thermal correction to Energy 0.523400 Eh
Thermal correction to Enthalpy 0.524455 Eh
Thermal correction to Gibbs Free Energy 0.404510 Eh
Sum of electronic and zero-point Energies -1594.973111 Eh
Sum of electronic and thermal Energies -1594.932435 Eh
Sum of electronic and thermal Enthalpies -1594.931380 Eh
Sum of electronic and thermal Free Energies -1595.051325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3205 -2.1725 -3.8664 5.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7279 -195.5708 -188.9069 6.7260 3.8080 1.1087

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