GENERAL INFO

Title: /template-3/ts1/c5 14_ts1c5_BBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237085
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: -3058.02355634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3634 -2.0472 1.1938 8.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.2541 -380.8538 -354.2509 -12.9420 -16.1567 -9.1732

JOB |

Energies

Energy Value Units
SCF Done: -3058.02355634 Eh
Zero-point correction 0.716442 Eh
Thermal correction to Energy 0.791548 Eh
Thermal correction to Enthalpy 0.792666 Eh
Thermal correction to Gibbs Free Energy 0.594820 Eh
Sum of electronic and zero-point Energies -3057.307114 Eh
Sum of electronic and thermal Energies -3057.232008 Eh
Sum of electronic and thermal Enthalpies -3057.230890 Eh
Sum of electronic and thermal Free Energies -3057.428737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3634 -2.0472 1.1938 8.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.2546 -380.8540 -354.2511 -12.9419 -16.1568 -9.1732

JOB |

Energies

Energy Value Units
SCF Done: -3061.45083602 Eh

Energy Value Units
HF -3061.450836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6132 -2.0619 1.8607 11.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.3894 -385.4896 -343.8906 -20.0987 -27.9917 -11.9728

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