GENERAL INFO

Title: R-ts1prime_g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478368
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C35H41NO11PdAgNa
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: -2673.04615856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2525 1.8576 -3.8559 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.0232 -320.6192 -280.9127 -2.4469 -7.9457 -1.1349

JOB |

Energies

Energy Value Units
SCF Done: -2673.04615856 Eh
Zero-point correction 0.709272 Eh
Thermal correction to Energy 0.775542 Eh
Thermal correction to Enthalpy 0.776597 Eh
Thermal correction to Gibbs Free Energy 0.597016 Eh
Sum of electronic and zero-point Energies -2672.336887 Eh
Sum of electronic and thermal Energies -2672.270616 Eh
Sum of electronic and thermal Enthalpies -2672.269561 Eh
Sum of electronic and thermal Free Energies -2672.449142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2524 1.8577 -3.8559 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.0231 -320.6191 -280.9127 -2.4470 -7.9457 -1.1347

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