GENERAL INFO

Title: TS2C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472145
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C55H49NOP2Pd
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: -3061.32749300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.8668 7.1470 0.9377 25.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.9441 -335.1185 -334.2926 39.3368 0.2790 7.2335

JOB |

Energies

Energy Value Units
SCF Done: -3061.32749300 Eh
Zero-point correction 0.885894 Eh
Thermal correction to Energy 0.939962 Eh
Thermal correction to Enthalpy 0.940906 Eh
Thermal correction to Gibbs Free Energy 0.792794 Eh
Sum of electronic and zero-point Energies -3060.441599 Eh
Sum of electronic and thermal Energies -3060.387531 Eh
Sum of electronic and thermal Enthalpies -3060.386587 Eh
Sum of electronic and thermal Free Energies -3060.534699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.8668 7.1470 0.9377 25.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.9442 -335.1186 -334.2926 39.3369 0.2790 7.2335

Report data Creative Commons License
This HTML file Creative Commons License