GENERAL INFO

Title: /template-3/ts1/c4 26_crest_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237070
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: -3058.01840241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8656 -6.0366 0.5494 7.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1509 -372.1577 -362.8231 -33.1122 -19.4309 -29.1593

JOB |

Energies

Energy Value Units
SCF Done: -3058.01840241 Eh
Zero-point correction 0.715841 Eh
Thermal correction to Energy 0.791340 Eh
Thermal correction to Enthalpy 0.792458 Eh
Thermal correction to Gibbs Free Energy 0.592789 Eh
Sum of electronic and zero-point Energies -3057.302561 Eh
Sum of electronic and thermal Energies -3057.227062 Eh
Sum of electronic and thermal Enthalpies -3057.225944 Eh
Sum of electronic and thermal Free Energies -3057.425613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8656 -6.0367 0.5494 7.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1517 -372.1582 -362.8234 -33.1122 -19.4309 -29.1595

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