GENERAL INFO

Title: ts_N_loss_hydrogenation_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314053
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C41H49NP2Pd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2453.74294985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7760 -0.7240 1.8719 2.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0656 -292.6453 -263.9236 -2.5139 -4.4594 6.6901

JOB |

Energies

Energy Value Units
SCF Done: -2453.74294985 Eh
Zero-point correction 0.796081 Eh
Thermal correction to Energy 0.841288 Eh
Thermal correction to Enthalpy 0.842232 Eh
Thermal correction to Gibbs Free Energy 0.715132 Eh
Sum of electronic and zero-point Energies -2452.946868 Eh
Sum of electronic and thermal Energies -2452.901662 Eh
Sum of electronic and thermal Enthalpies -2452.900718 Eh
Sum of electronic and thermal Free Energies -2453.027818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7760 -0.7240 1.8719 2.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0658 -292.6453 -263.9238 -2.5138 -4.4594 6.6901

Report data Creative Commons License
This HTML file Creative Commons License