GENERAL INFO

Title: /template-3/ts1/c5 4_ts1c5_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237095
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: -3058.02907417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6756 3.9991 -4.5141 7.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9838 -352.7410 -405.6401 -62.0088 23.4051 9.5845

JOB |

Energies

Energy Value Units
SCF Done: -3058.02907417 Eh
Zero-point correction 0.716636 Eh
Thermal correction to Energy 0.791557 Eh
Thermal correction to Enthalpy 0.792675 Eh
Thermal correction to Gibbs Free Energy 0.596429 Eh
Sum of electronic and zero-point Energies -3057.312439 Eh
Sum of electronic and thermal Energies -3057.237517 Eh
Sum of electronic and thermal Enthalpies -3057.236399 Eh
Sum of electronic and thermal Free Energies -3057.432646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6756 3.9991 -4.5141 7.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9840 -352.7412 -405.6401 -62.0089 23.4051 9.5845

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