GENERAL INFO

Title: TS10b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248784
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C54H59BCuF3N2O6P2PdS
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: -4382.87121589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5516 -4.5221 5.0176 10.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.8127 -416.5547 -434.6100 23.7447 3.1377 -10.7685

JOB |

Energies

Energy Value Units
SCF Done: -4382.87121589 Eh
Zero-point correction 1.036302 Eh
Thermal correction to Energy 1.107218 Eh
Thermal correction to Enthalpy 1.108162 Eh
Thermal correction to Gibbs Free Energy 0.926249 Eh
Sum of electronic and zero-point Energies -4381.834914 Eh
Sum of electronic and thermal Energies -4381.763998 Eh
Sum of electronic and thermal Enthalpies -4381.763054 Eh
Sum of electronic and thermal Free Energies -4381.944967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5516 -4.5221 5.0177 10.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.8128 -416.5547 -434.6102 23.7447 3.1377 -10.7685

Report data Creative Commons License
This HTML file Creative Commons License