GENERAL INFO

Title: /template-3/int2 15_FFIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236968
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: -3058.03662190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9182 3.2419 6.7867 10.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.6820 -370.7611 -375.8258 -21.7484 21.7115 17.9973

JOB |

Energies

Energy Value Units
SCF Done: -3058.03662190 Eh
Zero-point correction 0.721228 Eh
Thermal correction to Energy 0.796159 Eh
Thermal correction to Enthalpy 0.797277 Eh
Thermal correction to Gibbs Free Energy 0.604388 Eh
Sum of electronic and zero-point Energies -3057.315394 Eh
Sum of electronic and thermal Energies -3057.240462 Eh
Sum of electronic and thermal Enthalpies -3057.239345 Eh
Sum of electronic and thermal Free Energies -3057.432234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9181 3.2419 6.7867 10.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.6822 -370.7614 -375.8259 -21.7485 21.7116 17.9973

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