GENERAL INFO

Title: S-ts1prime_d_c4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478359
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: -3233.69700060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0605 0.8616 -1.9933 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.8200 -398.2862 -374.5331 -1.1187 -16.7827 4.3446

JOB |

Energies

Energy Value Units
SCF Done: -3233.69700060 Eh
Zero-point correction 0.952133 Eh
Thermal correction to Energy 1.030684 Eh
Thermal correction to Enthalpy 1.031739 Eh
Thermal correction to Gibbs Free Energy 0.828380 Eh
Sum of electronic and zero-point Energies -3232.744868 Eh
Sum of electronic and thermal Energies -3232.666317 Eh
Sum of electronic and thermal Enthalpies -3232.665262 Eh
Sum of electronic and thermal Free Energies -3232.868621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0604 0.8616 -1.9934 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.8201 -398.2863 -374.5330 -1.1187 -16.7827 4.3446

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