GENERAL INFO

Title: RR-ts5prime_b_c0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478402
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: -3503.72270916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8442 3.6010 0.9172 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.8227 -430.0616 -427.5580 5.2221 -0.8742 15.7434

JOB |

Energies

Energy Value Units
SCF Done: -3503.72270916 Eh
Zero-point correction 1.075737 Eh
Thermal correction to Energy 1.162815 Eh
Thermal correction to Enthalpy 1.163870 Eh
Thermal correction to Gibbs Free Energy 0.945001 Eh
Sum of electronic and zero-point Energies -3502.646972 Eh
Sum of electronic and thermal Energies -3502.559895 Eh
Sum of electronic and thermal Enthalpies -3502.558840 Eh
Sum of electronic and thermal Free Energies -3502.777709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8442 3.6010 0.9172 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.8228 -430.0617 -427.5580 5.2222 -0.8742 15.7433

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