GENERAL INFO

Title: R-ts2_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478407
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: -1595.45857821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0043 0.7010 -4.0509 4.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3178 -186.2035 -187.3442 2.4153 7.3431 -0.9593

JOB |

Energies

Energy Value Units
SCF Done: -1595.45857821 Eh
Zero-point correction 0.483303 Eh
Thermal correction to Energy 0.523744 Eh
Thermal correction to Enthalpy 0.524799 Eh
Thermal correction to Gibbs Free Energy 0.405840 Eh
Sum of electronic and zero-point Energies -1594.975275 Eh
Sum of electronic and thermal Energies -1594.934834 Eh
Sum of electronic and thermal Enthalpies -1594.933779 Eh
Sum of electronic and thermal Free Energies -1595.052739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0043 0.7010 -4.0509 4.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3177 -186.2034 -187.3442 2.4153 7.3431 -0.9593

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