GENERAL INFO

Title: /template-3/ts2/amide-dd 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237020
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: -3403.15705334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4175 2.3766 -6.1858 9.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.3235 -363.1964 -433.9160 -36.7208 28.1205 1.1924

JOB |

Energies

Energy Value Units
SCF Done: -3403.15705334 Eh
Zero-point correction 0.848532 Eh
Thermal correction to Energy 0.935130 Eh
Thermal correction to Enthalpy 0.936248 Eh
Thermal correction to Gibbs Free Energy 0.712634 Eh
Sum of electronic and zero-point Energies -3402.308521 Eh
Sum of electronic and thermal Energies -3402.221923 Eh
Sum of electronic and thermal Enthalpies -3402.220805 Eh
Sum of electronic and thermal Free Energies -3402.444419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4175 2.3766 -6.1858 9.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.3235 -363.1965 -433.9160 -36.7207 28.1205 1.1925

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