GENERAL INFO

Title: R-ts1prime_e_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478364
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: -3233.71162150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5256 3.7355 1.2398 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.9660 -381.3934 -384.3006 16.5243 0.5315 -3.7401

JOB |

Energies

Energy Value Units
SCF Done: -3233.71162150 Eh
Zero-point correction 0.952430 Eh
Thermal correction to Energy 1.030148 Eh
Thermal correction to Enthalpy 1.031203 Eh
Thermal correction to Gibbs Free Energy 0.835384 Eh
Sum of electronic and zero-point Energies -3232.759191 Eh
Sum of electronic and thermal Energies -3232.681474 Eh
Sum of electronic and thermal Enthalpies -3232.680419 Eh
Sum of electronic and thermal Free Energies -3232.876238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5255 3.7355 1.2399 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.9656 -381.3932 -384.3007 16.5244 0.5314 -3.7401

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