GENERAL INFO

Title: /template-3/ts2/amide-dd 47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237024
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: -3403.15911137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2213 -5.8702 -5.5774 8.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.2925 -377.4470 -433.6006 -42.9801 -19.1908 -4.9149

JOB |

Energies

Energy Value Units
SCF Done: -3403.15911137 Eh
Zero-point correction 0.848225 Eh
Thermal correction to Energy 0.935024 Eh
Thermal correction to Enthalpy 0.936141 Eh
Thermal correction to Gibbs Free Energy 0.712025 Eh
Sum of electronic and zero-point Energies -3402.310887 Eh
Sum of electronic and thermal Energies -3402.224088 Eh
Sum of electronic and thermal Enthalpies -3402.222970 Eh
Sum of electronic and thermal Free Energies -3402.447086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2213 -5.8703 -5.5774 8.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.2924 -377.4469 -433.6005 -42.9801 -19.1908 -4.9149

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