GENERAL INFO

Title: /template-3/int2/c6 int2c6_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236983
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: -3058.03802604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2628 3.9343 -2.1569 6.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.2062 -357.7095 -409.9142 -59.5945 12.1838 -4.9140

JOB |

Energies

Energy Value Units
SCF Done: -3058.03802604 Eh
Zero-point correction 0.721448 Eh
Thermal correction to Energy 0.796991 Eh
Thermal correction to Enthalpy 0.798108 Eh
Thermal correction to Gibbs Free Energy 0.599479 Eh
Sum of electronic and zero-point Energies -3057.316578 Eh
Sum of electronic and thermal Energies -3057.241035 Eh
Sum of electronic and thermal Enthalpies -3057.239918 Eh
Sum of electronic and thermal Free Energies -3057.438547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2628 3.9343 -2.1569 6.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.2064 -357.7094 -409.9141 -59.5945 12.1838 -4.9140

Report data Creative Commons License
This HTML file Creative Commons License