GENERAL INFO

Title: R-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478466
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C31H34NO7PdNa
Calculation type: Geometry optimization Minimum
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: -2069.59627999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7727 -0.9720 -0.8058 1.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.9579 -230.2200 -231.1592 -2.4385 34.0972 2.8525

JOB |

Energies

Energy Value Units
SCF Done: -2069.59627999 Eh
Zero-point correction 0.591757 Eh
Thermal correction to Energy 0.642441 Eh
Thermal correction to Enthalpy 0.643496 Eh
Thermal correction to Gibbs Free Energy 0.501178 Eh
Sum of electronic and zero-point Energies -2069.004523 Eh
Sum of electronic and thermal Energies -2068.953839 Eh
Sum of electronic and thermal Enthalpies -2068.952784 Eh
Sum of electronic and thermal Free Energies -2069.095102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7727 -0.9720 -0.8058 1.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.9578 -230.2200 -231.1592 -2.4386 34.0972 2.8525

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