GENERAL INFO

Title: RS-ts5prime_a_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478621
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: -2568.22909604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7872 5.1026 -1.3395 5.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5580 -296.2599 -306.1131 4.4270 -1.5966 -1.8368

JOB |

Energies

Energy Value Units
SCF Done: -2568.22909604 Eh
Zero-point correction 0.780813 Eh
Thermal correction to Energy 0.846833 Eh
Thermal correction to Enthalpy 0.847888 Eh
Thermal correction to Gibbs Free Energy 0.668556 Eh
Sum of electronic and zero-point Energies -2567.448283 Eh
Sum of electronic and thermal Energies -2567.382263 Eh
Sum of electronic and thermal Enthalpies -2567.381208 Eh
Sum of electronic and thermal Free Energies -2567.560541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7873 5.1025 -1.3394 5.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5580 -296.2599 -306.1131 4.4270 -1.5966 -1.8368

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