GENERAL INFO

Title: /template-1/ts2 ts2_FBIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236848
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: -3126.54014682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8115 -0.2603 -1.0159 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.1950 -416.9432 -379.0787 10.3699 9.5569 -31.3370

JOB |

Energies

Energy Value Units
SCF Done: -3126.54014682 Eh
Zero-point correction 0.808996 Eh
Thermal correction to Energy 0.889216 Eh
Thermal correction to Enthalpy 0.890334 Eh
Thermal correction to Gibbs Free Energy 0.683409 Eh
Sum of electronic and zero-point Energies -3125.731151 Eh
Sum of electronic and thermal Energies -3125.650931 Eh
Sum of electronic and thermal Enthalpies -3125.649813 Eh
Sum of electronic and thermal Free Energies -3125.856738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8115 -0.2603 -1.0160 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.1950 -416.9429 -379.0786 10.3698 9.5570 -31.3369

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