GENERAL INFO

Title: S-ts1prime_d_c11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478354
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: -3233.68945152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0841 -2.7200 -0.1148 2.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.0363 -359.8019 -373.7772 2.1278 11.3744 -15.1833

JOB |

Energies

Energy Value Units
SCF Done: -3233.68945152 Eh
Zero-point correction 0.950830 Eh
Thermal correction to Energy 1.030213 Eh
Thermal correction to Enthalpy 1.031268 Eh
Thermal correction to Gibbs Free Energy 0.821428 Eh
Sum of electronic and zero-point Energies -3232.738622 Eh
Sum of electronic and thermal Energies -3232.659239 Eh
Sum of electronic and thermal Enthalpies -3232.658184 Eh
Sum of electronic and thermal Free Energies -3232.868024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0841 -2.7200 -0.1148 2.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.0360 -359.8016 -373.7772 2.1279 11.3744 -15.1832

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