GENERAL INFO

Title: SS-ts5prime_a_c27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478388
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: -2568.23354247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7199 0.3632 -0.3905 0.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1683 -285.9827 -312.4628 -7.5183 5.1025 -5.3999

JOB |

Energies

Energy Value Units
SCF Done: -2568.23354247 Eh
Zero-point correction 0.780827 Eh
Thermal correction to Energy 0.846852 Eh
Thermal correction to Enthalpy 0.847907 Eh
Thermal correction to Gibbs Free Energy 0.669673 Eh
Sum of electronic and zero-point Energies -2567.452715 Eh
Sum of electronic and thermal Energies -2567.386690 Eh
Sum of electronic and thermal Enthalpies -2567.385635 Eh
Sum of electronic and thermal Free Energies -2567.563869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7198 0.3632 -0.3905 0.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1685 -285.9828 -312.4626 -7.5184 5.1026 -5.3998

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