GENERAL INFO

Title: R-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478545
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C31H34NO7PdNa
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: -2069.54925782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 -0.8869 -2.4760 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3812 -238.9653 -242.8780 -4.6553 17.9904 1.8629

JOB |

Energies

Energy Value Units
SCF Done: -2069.54925782 Eh
Zero-point correction 0.593202 Eh
Thermal correction to Energy 0.643285 Eh
Thermal correction to Enthalpy 0.644340 Eh
Thermal correction to Gibbs Free Energy 0.504671 Eh
Sum of electronic and zero-point Energies -2068.956056 Eh
Sum of electronic and thermal Energies -2068.905973 Eh
Sum of electronic and thermal Enthalpies -2068.904918 Eh
Sum of electronic and thermal Free Energies -2069.044586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 -0.8869 -2.4760 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3813 -238.9654 -242.8780 -4.6552 17.9904 1.8629

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