GENERAL INFO

Title: /template-3/int2 2_BBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236981
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: -3058.04038654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1147 0.8632 1.9360 8.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.8935 -366.1941 -364.1364 -15.1256 -1.7984 7.0174

JOB |

Energies

Energy Value Units
SCF Done: -3058.04038654 Eh
Zero-point correction 0.721570 Eh
Thermal correction to Energy 0.797003 Eh
Thermal correction to Enthalpy 0.798120 Eh
Thermal correction to Gibbs Free Energy 0.600730 Eh
Sum of electronic and zero-point Energies -3057.318817 Eh
Sum of electronic and thermal Energies -3057.243384 Eh
Sum of electronic and thermal Enthalpies -3057.242266 Eh
Sum of electronic and thermal Free Energies -3057.439657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1147 0.8632 1.9360 8.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.8937 -366.1941 -364.1364 -15.1256 -1.7985 7.0174

Report data Creative Commons License
This HTML file Creative Commons License