GENERAL INFO

Title: /sm template-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236877
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C37H24F2N6O2Pd
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: -2226.63325764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 0.5551 -0.3986 0.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3094 -275.5426 -289.8976 21.2328 7.7767 2.2699

JOB |

Energies

Energy Value Units
SCF Done: -2226.63325764 Eh
Zero-point correction 0.532387 Eh
Thermal correction to Energy 0.589316 Eh
Thermal correction to Enthalpy 0.590433 Eh
Thermal correction to Gibbs Free Energy 0.432257 Eh
Sum of electronic and zero-point Energies -2226.100871 Eh
Sum of electronic and thermal Energies -2226.043942 Eh
Sum of electronic and thermal Enthalpies -2226.042824 Eh
Sum of electronic and thermal Free Energies -2226.201001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 0.5551 -0.3986 0.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3091 -275.5423 -289.8975 21.2328 7.7766 2.2700

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