GENERAL INFO

Title: S-ts1prime_d_c10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478353
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: -3233.68963656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7615 -3.3519 -0.2656 4.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8118 -361.0151 -374.6245 -3.6200 13.8483 -17.4235

JOB |

Energies

Energy Value Units
SCF Done: -3233.68963656 Eh
Zero-point correction 0.950888 Eh
Thermal correction to Energy 1.030328 Eh
Thermal correction to Enthalpy 1.031383 Eh
Thermal correction to Gibbs Free Energy 0.821254 Eh
Sum of electronic and zero-point Energies -3232.738749 Eh
Sum of electronic and thermal Energies -3232.659308 Eh
Sum of electronic and thermal Enthalpies -3232.658253 Eh
Sum of electronic and thermal Free Energies -3232.868383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7616 -3.3519 -0.2655 4.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8116 -361.0151 -374.6245 -3.6201 13.8483 -17.4235

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