GENERAL INFO

Title: R-ts1prime_e_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478363
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C50H53N2O12PdNa
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: -3233.72344482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6852 2.8732 0.8934 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.2859 -387.6807 -392.3584 -7.8931 -5.4671 13.5996

JOB |

Energies

Energy Value Units
SCF Done: -3233.72344482 Eh
Zero-point correction 0.953753 Eh
Thermal correction to Energy 1.030688 Eh
Thermal correction to Enthalpy 1.031743 Eh
Thermal correction to Gibbs Free Energy 0.839546 Eh
Sum of electronic and zero-point Energies -3232.769692 Eh
Sum of electronic and thermal Energies -3232.692757 Eh
Sum of electronic and thermal Enthalpies -3232.691702 Eh
Sum of electronic and thermal Free Energies -3232.883898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6851 2.8732 0.8934 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.2859 -387.6805 -392.3587 -7.8930 -5.4671 13.5997

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