GENERAL INFO

Title: /template-3/int1 2_FFONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237007
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H28F2N6O2Pd
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: -2495.25737881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5793 -8.8636 5.0253 10.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.1632 -273.2155 -318.0169 6.7999 38.5252 -10.8046

JOB |

Energies

Energy Value Units
SCF Done: -2495.25737881 Eh
Zero-point correction 0.623122 Eh
Thermal correction to Energy 0.685338 Eh
Thermal correction to Enthalpy 0.686456 Eh
Thermal correction to Gibbs Free Energy 0.517328 Eh
Sum of electronic and zero-point Energies -2494.634257 Eh
Sum of electronic and thermal Energies -2494.572040 Eh
Sum of electronic and thermal Enthalpies -2494.570923 Eh
Sum of electronic and thermal Free Energies -2494.740050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5793 -8.8637 5.0253 10.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.1631 -273.2154 -318.0169 6.7999 38.5252 -10.8047

JOB |

Energies



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