GENERAL INFO

Title: /template-3/ts1/c3 ts1c3_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237055
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: -3058.01830870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9200 1.5331 5.4644 8.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.0522 -369.3063 -351.4741 19.5388 53.1594 1.8565

JOB |

Energies

Energy Value Units
SCF Done: -3058.01830870 Eh
Zero-point correction 0.715732 Eh
Thermal correction to Energy 0.791188 Eh
Thermal correction to Enthalpy 0.792305 Eh
Thermal correction to Gibbs Free Energy 0.594732 Eh
Sum of electronic and zero-point Energies -3057.302576 Eh
Sum of electronic and thermal Energies -3057.227121 Eh
Sum of electronic and thermal Enthalpies -3057.226003 Eh
Sum of electronic and thermal Free Energies -3057.423577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9200 1.5331 5.4644 8.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.0522 -369.3060 -351.4740 19.5388 53.1594 1.8564

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