GENERAL INFO

Title: /template-1/ts3 ts3_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236845
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H39N7O7Pd2
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: -3126.54324668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7477 4.0911 -0.5844 7.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.4443 -392.4433 -411.6237 18.6736 -19.3805 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -3126.54324668 Eh
Zero-point correction 0.808546 Eh
Thermal correction to Energy 0.889100 Eh
Thermal correction to Enthalpy 0.890217 Eh
Thermal correction to Gibbs Free Energy 0.677527 Eh
Sum of electronic and zero-point Energies -3125.734701 Eh
Sum of electronic and thermal Energies -3125.654147 Eh
Sum of electronic and thermal Enthalpies -3125.653029 Eh
Sum of electronic and thermal Free Energies -3125.865720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7477 4.0911 -0.5845 7.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.4439 -392.4428 -411.6236 18.6737 -19.3805 -1.7184

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