GENERAL INFO

Title: TS21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248802
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C41H39IP2Pd
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: -2407.03554975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3166 -4.2553 4.8278 9.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9781 -286.6314 -302.2342 -3.7270 4.6563 5.9802

JOB |

Energies

Energy Value Units
SCF Done: -2407.03554975 Eh
Zero-point correction 0.682520 Eh
Thermal correction to Energy 0.724743 Eh
Thermal correction to Enthalpy 0.725688 Eh
Thermal correction to Gibbs Free Energy 0.604274 Eh
Sum of electronic and zero-point Energies -2406.353030 Eh
Sum of electronic and thermal Energies -2406.310806 Eh
Sum of electronic and thermal Enthalpies -2406.309862 Eh
Sum of electronic and thermal Free Energies -2406.431275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3166 -4.2553 4.8278 9.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9780 -286.6312 -302.2341 -3.7270 4.6562 5.9802

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