GENERAL INFO

Title: R-ts2prime_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478459
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
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: -2531.00717902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5774 -0.3118 0.5076 6.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4072 -285.4168 -304.1389 27.6867 -11.5492 -3.3497

JOB |

Energies

Energy Value Units
SCF Done: -2531.00717902 Eh
Zero-point correction 0.776525 Eh
Thermal correction to Energy 0.838248 Eh
Thermal correction to Enthalpy 0.839303 Eh
Thermal correction to Gibbs Free Energy 0.674247 Eh
Sum of electronic and zero-point Energies -2530.230654 Eh
Sum of electronic and thermal Energies -2530.168931 Eh
Sum of electronic and thermal Enthalpies -2530.167876 Eh
Sum of electronic and thermal Free Energies -2530.332932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5773 -0.3118 0.5076 6.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4072 -285.4167 -304.1387 27.6867 -11.5492 -3.3497

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