GENERAL INFO

Title: R-ts1_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478468
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: -3233.69482303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8255 -3.2481 3.4085 4.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7946 -362.7293 -403.0404 -3.4087 -0.0721 2.7094

JOB |

Energies

Energy Value Units
SCF Done: -3233.69482303 Eh
Zero-point correction 0.951670 Eh
Thermal correction to Energy 1.030382 Eh
Thermal correction to Enthalpy 1.031437 Eh
Thermal correction to Gibbs Free Energy 0.829278 Eh
Sum of electronic and zero-point Energies -3232.743153 Eh
Sum of electronic and thermal Energies -3232.664441 Eh
Sum of electronic and thermal Enthalpies -3232.663386 Eh
Sum of electronic and thermal Free Energies -3232.865545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8255 -3.2481 3.4085 4.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7945 -362.7291 -403.0403 -3.4088 -0.0721 2.7094

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