GENERAL INFO

Title: RR-ts5prime_b_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478403
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C55H61N2O13PdNa
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: -3503.72788645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 -1.9095 0.1080 1.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.3955 -447.4201 -428.6065 -5.4611 4.2024 5.6813

JOB |

Energies

Energy Value Units
SCF Done: -3503.72788644 Eh
Zero-point correction 1.075818 Eh
Thermal correction to Energy 1.162844 Eh
Thermal correction to Enthalpy 1.163899 Eh
Thermal correction to Gibbs Free Energy 0.943780 Eh
Sum of electronic and zero-point Energies -3502.652069 Eh
Sum of electronic and thermal Energies -3502.565042 Eh
Sum of electronic and thermal Enthalpies -3502.563987 Eh
Sum of electronic and thermal Free Energies -3502.784107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 -1.9095 0.1080 1.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.3953 -447.4199 -428.6065 -5.4611 4.2024 5.6814

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