GENERAL INFO

Title: RR-ts5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478487
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
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: -2339.62967080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 1.7255 6.8374 7.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6611 -243.4341 -302.8007 1.4167 13.8297 21.3861

JOB |

Energies

Energy Value Units
SCF Done: -2339.62967080 Eh
Zero-point correction 0.715239 Eh
Thermal correction to Energy 0.773668 Eh
Thermal correction to Enthalpy 0.774723 Eh
Thermal correction to Gibbs Free Energy 0.619692 Eh
Sum of electronic and zero-point Energies -2338.914432 Eh
Sum of electronic and thermal Energies -2338.856003 Eh
Sum of electronic and thermal Enthalpies -2338.854948 Eh
Sum of electronic and thermal Free Energies -2339.009979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 1.7255 6.8374 7.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6611 -243.4342 -302.8007 1.4167 13.8297 21.3861

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