GENERAL INFO

Title: /template-3/ts3 ts3_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237017
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3403.16565749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4646 2.2118 0.2199 8.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.6629 -363.3070 -448.0383 -34.3308 -29.3734 -3.0082

JOB |

Energies

Energy Value Units
SCF Done: -3403.16565749 Eh
Zero-point correction 0.847925 Eh
Thermal correction to Energy 0.934906 Eh
Thermal correction to Enthalpy 0.936023 Eh
Thermal correction to Gibbs Free Energy 0.708904 Eh
Sum of electronic and zero-point Energies -3402.317733 Eh
Sum of electronic and thermal Energies -3402.230752 Eh
Sum of electronic and thermal Enthalpies -3402.229634 Eh
Sum of electronic and thermal Free Energies -3402.456753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4646 2.2118 0.2199 8.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.6630 -363.3071 -448.0383 -34.3308 -29.3735 -3.0083

Report data Creative Commons License
This HTML file Creative Commons License