GENERAL INFO

Title: /template-3/ts1/c5 8_ts1c5_BBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237091
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: -3057.93878141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5721 0.9484 0.3424 6.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.7306 -355.8391 -358.9183 -9.6028 -10.5773 -6.2426

JOB |

Energies

Energy Value Units
SCF Done: -3058.02596708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4677 1.0604 0.3970 6.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.1017 -356.1817 -358.4476 -8.7303 -10.3965 -5.9937

JOB |

Energies

Energy Value Units
SCF Done: -3058.02596708 Eh
Zero-point correction 0.716396 Eh
Thermal correction to Energy 0.791495 Eh
Thermal correction to Enthalpy 0.792613 Eh
Thermal correction to Gibbs Free Energy 0.595511 Eh
Sum of electronic and zero-point Energies -3057.309571 Eh
Sum of electronic and thermal Energies -3057.234472 Eh
Sum of electronic and thermal Enthalpies -3057.233354 Eh
Sum of electronic and thermal Free Energies -3057.430456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4677 1.0604 0.3970 6.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.1013 -356.1814 -358.4475 -8.7303 -10.3964 -5.9937

JOB |

Energies

Energy Value Units
SCF Done: -3061.45254939 Eh

Energy Value Units
HF -3061.4525494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2010 2.6349 0.4094 8.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.3758 -348.7019 -349.9375 -13.5499 -19.1457 -7.9886

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