GENERAL INFO

Title: R-ts1prime_i_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478370
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
Calculation type: Single point Structure
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2488.39560633 Eh
Zero-point correction 0.691948 Eh
Thermal correction to Energy 0.751114 Eh
Thermal correction to Enthalpy 0.752169 Eh
Thermal correction to Gibbs Free Energy 0.591480 Eh
Sum of electronic and zero-point Energies -2487.703659 Eh
Sum of electronic and thermal Energies -2487.644493 Eh
Sum of electronic and thermal Enthalpies -2487.643438 Eh
Sum of electronic and thermal Free Energies -2487.804126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6988 0.0358 -2.0069 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.6340 -291.7810 -265.8731 22.5588 3.4218 -1.8899

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