GENERAL INFO

Title: /template-3/ts1/c7 ts1c7_BFININ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237075
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: -3058.01932928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7192 -5.2210 -3.8730 6.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.9541 -368.9229 -395.8425 32.1630 9.1462 14.9329

JOB |

Energies

Energy Value Units
SCF Done: -3058.01932928 Eh
Zero-point correction 0.717599 Eh
Thermal correction to Energy 0.791656 Eh
Thermal correction to Enthalpy 0.792774 Eh
Thermal correction to Gibbs Free Energy 0.602711 Eh
Sum of electronic and zero-point Energies -3057.301731 Eh
Sum of electronic and thermal Energies -3057.227673 Eh
Sum of electronic and thermal Enthalpies -3057.226555 Eh
Sum of electronic and thermal Free Energies -3057.416618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7192 -5.2210 -3.8730 6.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.9543 -368.9235 -395.8426 32.1628 9.1464 14.9328

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