GENERAL INFO

Title: D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305570
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30Cs2Cl2F2IN3OPdZn
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4610.59652834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1760 6.4093 8.0326 19.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3093 -361.7620 -304.7219 7.0620 -49.4342 -46.7875

JOB |

Energies

Energy Value Units
SCF Done: -4610.59652834 Eh
Zero-point correction 0.521362 Eh
Thermal correction to Energy 0.568117 Eh
Thermal correction to Enthalpy 0.569061 Eh
Thermal correction to Gibbs Free Energy 0.428666 Eh
Sum of electronic and zero-point Energies -4610.075166 Eh
Sum of electronic and thermal Energies -4610.028411 Eh
Sum of electronic and thermal Enthalpies -4610.027467 Eh
Sum of electronic and thermal Free Energies -4610.167862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1760 6.4093 8.0326 19.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3093 -361.7621 -304.7218 7.0620 -49.4342 -46.7876

Report data Creative Commons License
This HTML file Creative Commons License