GENERAL INFO

Title: /template-1/ts1/c5 ts1_FBINIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236867
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
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: -2781.39414503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 1.5201 4.0679 5.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.6447 -358.8085 -332.7794 43.8570 0.6840 -12.8317

JOB |

Energies

Energy Value Units
SCF Done: -2781.39414503 Eh
Zero-point correction 0.677372 Eh
Thermal correction to Energy 0.745939 Eh
Thermal correction to Enthalpy 0.747057 Eh
Thermal correction to Gibbs Free Energy 0.564253 Eh
Sum of electronic and zero-point Energies -2780.716773 Eh
Sum of electronic and thermal Energies -2780.648206 Eh
Sum of electronic and thermal Enthalpies -2780.647088 Eh
Sum of electronic and thermal Free Energies -2780.829892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 1.5202 4.0679 5.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.6442 -358.8081 -332.7792 43.8572 0.6842 -12.8315

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