GENERAL INFO

Title: TS11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248824
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C49H51BO4P2Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -3033.63516584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0299 5.7258 0.8525 7.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0431 -347.3025 -340.5717 -0.5715 0.0915 1.3252

JOB |

Energies

Energy Value Units
SCF Done: -3033.63516584 Eh
Zero-point correction 0.884945 Eh
Thermal correction to Energy 0.938705 Eh
Thermal correction to Enthalpy 0.939649 Eh
Thermal correction to Gibbs Free Energy 0.794201 Eh
Sum of electronic and zero-point Energies -3032.750221 Eh
Sum of electronic and thermal Energies -3032.696461 Eh
Sum of electronic and thermal Enthalpies -3032.695517 Eh
Sum of electronic and thermal Free Energies -3032.840965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0299 5.7258 0.8525 7.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0430 -347.3025 -340.5717 -0.5716 0.0915 1.3252

Report data Creative Commons License
This HTML file Creative Commons License