GENERAL INFO

Title: /template-3/ts2/amide-du 45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237031
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: -3403.14996914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1706 -3.0901 -3.9968 10.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.9338 -366.6535 -435.6510 -54.0115 -20.1011 0.8537

JOB |

Energies

Energy Value Units
SCF Done: -3403.14996914 Eh
Zero-point correction 0.847372 Eh
Thermal correction to Energy 0.934827 Eh
Thermal correction to Enthalpy 0.935944 Eh
Thermal correction to Gibbs Free Energy 0.707180 Eh
Sum of electronic and zero-point Energies -3402.302597 Eh
Sum of electronic and thermal Energies -3402.215143 Eh
Sum of electronic and thermal Enthalpies -3402.214025 Eh
Sum of electronic and thermal Free Energies -3402.442789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1706 -3.0901 -3.9968 10.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-498.9338 -366.6535 -435.6509 -54.0115 -20.1011 0.8537

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