GENERAL INFO

Title: /template-3/ts1/c4 13_crest_TS_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237059
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: -3058.02097525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0365 0.4802 -1.6831 6.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.1767 -365.7998 -370.8088 -32.0882 -13.2958 25.3593

JOB |

Energies

Energy Value Units
SCF Done: -3058.02097525 Eh
Zero-point correction 0.716743 Eh
Thermal correction to Energy 0.791607 Eh
Thermal correction to Enthalpy 0.792725 Eh
Thermal correction to Gibbs Free Energy 0.598050 Eh
Sum of electronic and zero-point Energies -3057.304232 Eh
Sum of electronic and thermal Energies -3057.229368 Eh
Sum of electronic and thermal Enthalpies -3057.228250 Eh
Sum of electronic and thermal Free Energies -3057.422926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0365 0.4802 -1.6831 6.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.1768 -365.7996 -370.8087 -32.0880 -13.2959 25.3594

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