GENERAL INFO

Title: S-ts1prime_d_c14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478355
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: -3233.69937900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1596 -0.0446 -1.0174 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.7738 -382.6302 -397.3781 7.6887 9.7888 1.9382

JOB |

Energies

Energy Value Units
SCF Done: -3233.69937900 Eh
Zero-point correction 0.952546 Eh
Thermal correction to Energy 1.030882 Eh
Thermal correction to Enthalpy 1.031937 Eh
Thermal correction to Gibbs Free Energy 0.831126 Eh
Sum of electronic and zero-point Energies -3232.746833 Eh
Sum of electronic and thermal Energies -3232.668497 Eh
Sum of electronic and thermal Enthalpies -3232.667442 Eh
Sum of electronic and thermal Free Energies -3232.868253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1595 -0.0446 -1.0174 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.7738 -382.6301 -397.3781 7.6885 9.7888 1.9380

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