GENERAL INFO

Title: /template-3/int3 int3c5_FFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236964
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: -3058.05375323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6875 -6.0258 -3.3599 7.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.0309 -369.3434 -376.5165 -22.4553 -30.0068 1.0176

JOB |

Energies

Energy Value Units
SCF Done: -3058.05375323 Eh
Zero-point correction 0.722496 Eh
Thermal correction to Energy 0.797567 Eh
Thermal correction to Enthalpy 0.798685 Eh
Thermal correction to Gibbs Free Energy 0.604282 Eh
Sum of electronic and zero-point Energies -3057.331257 Eh
Sum of electronic and thermal Energies -3057.256186 Eh
Sum of electronic and thermal Enthalpies -3057.255069 Eh
Sum of electronic and thermal Free Energies -3057.449472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6875 -6.0258 -3.3599 7.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-489.0301 -369.3427 -376.5164 -22.4551 -30.0069 1.0177

Report data Creative Commons License
This HTML file Creative Commons License