GENERAL INFO

Title: /template-3/ts2/amide-du 48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237042
Program: Gaussian 16 ES64L-G16RevC.01
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: -3403.15860091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3824 -3.6400 -4.2298 6.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.2872 -367.7083 -436.0591 -32.8194 -12.2350 -5.5045

JOB |

Energies

Energy Value Units
SCF Done: -3403.15860091 Eh
Zero-point correction 0.848555 Eh
Thermal correction to Energy 0.935358 Eh
Thermal correction to Enthalpy 0.936476 Eh
Thermal correction to Gibbs Free Energy 0.712266 Eh
Sum of electronic and zero-point Energies -3402.310046 Eh
Sum of electronic and thermal Energies -3402.223243 Eh
Sum of electronic and thermal Enthalpies -3402.222125 Eh
Sum of electronic and thermal Free Energies -3402.446335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3824 -3.6400 -4.2297 6.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.2873 -367.7086 -436.0591 -32.8194 -12.2349 -5.5045

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