GENERAL INFO

Title: /template-3/ts1/c5 16_ts1c5_BBOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237083
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: -3058.01507678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6349 -5.8549 5.6172 8.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.0103 -407.6101 -339.8762 28.6803 -24.4545 10.7450

JOB |

Energies

Energy Value Units
SCF Done: -3058.01507678 Eh
Zero-point correction 0.715875 Eh
Thermal correction to Energy 0.791237 Eh
Thermal correction to Enthalpy 0.792355 Eh
Thermal correction to Gibbs Free Energy 0.593059 Eh
Sum of electronic and zero-point Energies -3057.299202 Eh
Sum of electronic and thermal Energies -3057.223840 Eh
Sum of electronic and thermal Enthalpies -3057.222722 Eh
Sum of electronic and thermal Free Energies -3057.422017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6349 -5.8549 5.6172 8.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.0101 -407.6101 -339.8761 28.6803 -24.4545 10.7451

JOB |

Energies

Energy Value Units
SCF Done: -3061.44866982 Eh

Energy Value Units
HF -3061.4486698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7885 -7.2285 9.5733 12.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.6000 -425.9868 -322.5085 39.7736 -41.6081 18.0032

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