GENERAL INFO

Title: R-ts1_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478336
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C31H34NO7PdNa
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: -2069.55276376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7913 0.9985 0.4776 1.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1011 -237.2293 -244.8125 -19.8793 -0.6862 -16.0073

JOB |

Energies

Energy Value Units
SCF Done: -2069.55276376 Eh
Zero-point correction 0.593494 Eh
Thermal correction to Energy 0.643219 Eh
Thermal correction to Enthalpy 0.644274 Eh
Thermal correction to Gibbs Free Energy 0.507173 Eh
Sum of electronic and zero-point Energies -2068.959270 Eh
Sum of electronic and thermal Energies -2068.909545 Eh
Sum of electronic and thermal Enthalpies -2068.908490 Eh
Sum of electronic and thermal Free Energies -2069.045591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7913 0.9985 0.4776 1.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1011 -237.2293 -244.8125 -19.8793 -0.6862 -16.0073

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