GENERAL INFO

Title: /template-3/ts1/c4 12_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237072
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
Calculation type: Geometry optimization Minimum
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: -3058.01696272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8410 -2.8810 4.5302 6.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.7620 -364.4202 -351.8803 -7.2571 -0.4563 -5.7140

JOB |

Energies

Energy Value Units
SCF Done: -3058.01696250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 -2.8830 4.5273 6.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.7283 -364.4160 -351.9058 -7.2380 -0.4538 -5.7191

JOB |

Energies

Energy Value Units
SCF Done: -3058.01696250 Eh
Zero-point correction 0.715941 Eh
Thermal correction to Energy 0.791258 Eh
Thermal correction to Enthalpy 0.792376 Eh
Thermal correction to Gibbs Free Energy 0.593579 Eh
Sum of electronic and zero-point Energies -3057.301022 Eh
Sum of electronic and thermal Energies -3057.225705 Eh
Sum of electronic and thermal Enthalpies -3057.224587 Eh
Sum of electronic and thermal Free Energies -3057.423384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 -2.8830 4.5272 6.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.7277 -364.4159 -351.9057 -7.2380 -0.4539 -5.7191

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