GENERAL INFO

Title: R-ts1prime_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478351
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: -3233.69406721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7534 -3.3455 3.7272 5.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.6204 -361.9515 -405.0070 -2.6090 4.6460 2.6820

JOB |

Energies

Energy Value Units
SCF Done: -3233.69406721 Eh
Zero-point correction 0.951410 Eh
Thermal correction to Energy 1.030420 Eh
Thermal correction to Enthalpy 1.031475 Eh
Thermal correction to Gibbs Free Energy 0.826336 Eh
Sum of electronic and zero-point Energies -3232.742657 Eh
Sum of electronic and thermal Energies -3232.663647 Eh
Sum of electronic and thermal Enthalpies -3232.662592 Eh
Sum of electronic and thermal Free Energies -3232.867731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7534 -3.3455 3.7273 5.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.6202 -361.9515 -405.0072 -2.6091 4.6461 2.6822

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