GENERAL INFO

Title: SS-ts5prime_a_c26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478387
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H46NO10PdNa
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: -2568.23207904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4800 4.2697 0.3618 4.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7066 -291.9727 -311.2730 -35.0082 6.0034 8.9056

JOB |

Energies

Energy Value Units
SCF Done: -2568.23207904 Eh
Zero-point correction 0.781097 Eh
Thermal correction to Energy 0.847082 Eh
Thermal correction to Enthalpy 0.848137 Eh
Thermal correction to Gibbs Free Energy 0.669428 Eh
Sum of electronic and zero-point Energies -2567.450982 Eh
Sum of electronic and thermal Energies -2567.384997 Eh
Sum of electronic and thermal Enthalpies -2567.383942 Eh
Sum of electronic and thermal Free Energies -2567.562651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4800 4.2697 0.3618 4.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7064 -291.9725 -311.2730 -35.0082 6.0033 8.9056

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