GENERAL INFO

Title: RS-ts5prime_a_c4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478623
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H46NO10PdNa
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: -2568.23035807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8955 2.9074 -0.4367 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5421 -315.5880 -300.4433 5.5123 1.5340 0.3474

JOB |

Energies

Energy Value Units
SCF Done: -2568.23035807 Eh
Zero-point correction 0.780784 Eh
Thermal correction to Energy 0.846795 Eh
Thermal correction to Enthalpy 0.847850 Eh
Thermal correction to Gibbs Free Energy 0.669369 Eh
Sum of electronic and zero-point Energies -2567.449574 Eh
Sum of electronic and thermal Energies -2567.383563 Eh
Sum of electronic and thermal Enthalpies -2567.382508 Eh
Sum of electronic and thermal Free Energies -2567.560989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8955 2.9074 -0.4367 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5420 -315.5880 -300.4432 5.5124 1.5340 0.3474

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