GENERAL INFO

Title: S-ts1prime_d_c9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478362
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C50H53N2O12PdNa
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: -3233.69637198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4438 -0.7251 -1.7204 2.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.1069 -391.2568 -372.9328 1.0040 -12.3680 -8.1563

JOB |

Energies

Energy Value Units
SCF Done: -3233.69637198 Eh
Zero-point correction 0.952034 Eh
Thermal correction to Energy 1.030667 Eh
Thermal correction to Enthalpy 1.031722 Eh
Thermal correction to Gibbs Free Energy 0.828257 Eh
Sum of electronic and zero-point Energies -3232.744338 Eh
Sum of electronic and thermal Energies -3232.665705 Eh
Sum of electronic and thermal Enthalpies -3232.664650 Eh
Sum of electronic and thermal Free Energies -3232.868115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4438 -0.7251 -1.7205 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.1066 -391.2568 -372.9326 1.0039 -12.3681 -8.1563

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