GENERAL INFO

Title: S-ts2prime_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478537
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: -2530.94524040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6716 -0.6901 -1.6055 4.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5571 -305.4924 -309.7936 17.4908 6.2355 -8.2220

JOB |

Energies

Energy Value Units
SCF Done: -2530.94524040 Eh
Zero-point correction 0.778670 Eh
Thermal correction to Energy 0.840200 Eh
Thermal correction to Enthalpy 0.841255 Eh
Thermal correction to Gibbs Free Energy 0.674843 Eh
Sum of electronic and zero-point Energies -2530.166571 Eh
Sum of electronic and thermal Energies -2530.105040 Eh
Sum of electronic and thermal Enthalpies -2530.103985 Eh
Sum of electronic and thermal Free Energies -2530.270398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6716 -0.6901 -1.6054 4.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5571 -305.4924 -309.7936 17.4908 6.2355 -8.2220

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