GENERAL INFO

Title: R-ts1prime_c_c4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478344
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H34NO7PdNa
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: -2259.70957012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 -1.3101 -0.7788 1.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3828 -269.2191 -273.7783 9.9917 -4.3737 -16.4672

JOB |

Energies

Energy Value Units
SCF Done: -2259.70957012 Eh
Zero-point correction 0.628127 Eh
Thermal correction to Energy 0.679904 Eh
Thermal correction to Enthalpy 0.680959 Eh
Thermal correction to Gibbs Free Energy 0.538963 Eh
Sum of electronic and zero-point Energies -2259.081443 Eh
Sum of electronic and thermal Energies -2259.029667 Eh
Sum of electronic and thermal Enthalpies -2259.028612 Eh
Sum of electronic and thermal Free Energies -2259.170607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 -1.3101 -0.7788 1.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.3829 -269.2192 -273.7784 9.9918 -4.3738 -16.4673

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