GENERAL INFO

Title: /template-3/ts1/c4 ts1c4_c7_BBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237060
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -3058.01483553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2117 -5.7185 0.6008 6.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.8933 -389.5086 -357.6653 44.4632 -1.8742 -10.8973

JOB |

Energies

Energy Value Units
SCF Done: -3058.01483553 Eh
Zero-point correction 0.716114 Eh
Thermal correction to Energy 0.791302 Eh
Thermal correction to Enthalpy 0.792420 Eh
Thermal correction to Gibbs Free Energy 0.594826 Eh
Sum of electronic and zero-point Energies -3057.298722 Eh
Sum of electronic and thermal Energies -3057.223533 Eh
Sum of electronic and thermal Enthalpies -3057.222416 Eh
Sum of electronic and thermal Free Energies -3057.420009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2117 -5.7185 0.6008 6.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.8937 -389.5087 -357.6654 44.4633 -1.8742 -10.8972

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