GENERAL INFO

Title: /template-3/ts1/c4 ts1c4_c5_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237065
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: -3058.01500045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0289 6.4875 0.0597 8.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.0573 -420.9034 -371.6668 -19.6283 -4.3493 48.5374

JOB |

Energies

Energy Value Units
SCF Done: -3058.01500045 Eh
Zero-point correction 0.716491 Eh
Thermal correction to Energy 0.791443 Eh
Thermal correction to Enthalpy 0.792561 Eh
Thermal correction to Gibbs Free Energy 0.597343 Eh
Sum of electronic and zero-point Energies -3057.298509 Eh
Sum of electronic and thermal Energies -3057.223557 Eh
Sum of electronic and thermal Enthalpies -3057.222439 Eh
Sum of electronic and thermal Free Energies -3057.417658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0288 6.4876 0.0597 8.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.0574 -420.9034 -371.6669 -19.6283 -4.3494 48.5375

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