GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328096
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C32H34N4O8Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2187.04084020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7350 -3.9889 7.8003 9.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.3159 -224.8433 -257.4218 12.4987 -2.1405 -7.6450

JOB |

Energies

Energy Value Units
SCF Done: -2187.04084020 Eh
Zero-point correction 0.619706 Eh
Thermal correction to Energy 0.664783 Eh
Thermal correction to Enthalpy 0.665728 Eh
Thermal correction to Gibbs Free Energy 0.536530 Eh
Sum of electronic and zero-point Energies -2186.421134 Eh
Sum of electronic and thermal Energies -2186.376057 Eh
Sum of electronic and thermal Enthalpies -2186.375113 Eh
Sum of electronic and thermal Free Energies -2186.504310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7350 -3.9889 7.8003 9.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.3160 -224.8432 -257.4218 12.4987 -2.1405 -7.6450

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