GENERAL INFO

Title: /template-3/ts2/iminol 34_ddimidicacid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237044
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: -3403.14035147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7562 -3.6364 -5.8811 7.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.6856 -365.0757 -432.2325 -26.9381 -19.4232 -5.2520

JOB |

Energies

Energy Value Units
SCF Done: -3403.14035147 Eh
Zero-point correction 0.847849 Eh
Thermal correction to Energy 0.934129 Eh
Thermal correction to Enthalpy 0.935246 Eh
Thermal correction to Gibbs Free Energy 0.713721 Eh
Sum of electronic and zero-point Energies -3402.292502 Eh
Sum of electronic and thermal Energies -3402.206223 Eh
Sum of electronic and thermal Enthalpies -3402.205105 Eh
Sum of electronic and thermal Free Energies -3402.426631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7562 -3.6364 -5.8811 7.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.6855 -365.0757 -432.2325 -26.9380 -19.4232 -5.2521

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