GENERAL INFO

Title: SS-ts5prime_f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478396
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C36H43NO8Pd
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: -2177.92762423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2080 8.9290 -0.8433 10.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4411 -291.0721 -272.6415 -25.9906 -0.8570 4.4989

JOB |

Energies

Energy Value Units
SCF Done: -2177.92762423 Eh
Zero-point correction 0.728452 Eh
Thermal correction to Energy 0.784984 Eh
Thermal correction to Enthalpy 0.786039 Eh
Thermal correction to Gibbs Free Energy 0.635061 Eh
Sum of electronic and zero-point Energies -2177.199172 Eh
Sum of electronic and thermal Energies -2177.142640 Eh
Sum of electronic and thermal Enthalpies -2177.141585 Eh
Sum of electronic and thermal Free Energies -2177.292563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2080 8.9291 -0.8433 10.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4409 -291.0719 -272.6414 -25.9905 -0.8570 4.4989

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