GENERAL INFO

Title: /template-2/ts1_t2/c5 ts1_BFONIA_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236940
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
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: -2859.85312149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4892 2.7987 -0.3325 3.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.6770 -333.6759 -384.6005 -38.9812 54.3045 -13.4885

JOB |

Energies

Energy Value Units
SCF Done: -2859.85312149 Eh
Zero-point correction 0.732475 Eh
Thermal correction to Energy 0.805213 Eh
Thermal correction to Enthalpy 0.806331 Eh
Thermal correction to Gibbs Free Energy 0.614152 Eh
Sum of electronic and zero-point Energies -2859.120647 Eh
Sum of electronic and thermal Energies -2859.047908 Eh
Sum of electronic and thermal Enthalpies -2859.046790 Eh
Sum of electronic and thermal Free Energies -2859.238970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4892 2.7987 -0.3325 3.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.6777 -333.6764 -384.6006 -38.9813 54.3046 -13.4886

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