GENERAL INFO

Title: E_NoZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305575
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30IN3OPd
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: -1671.75926542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4872 1.0634 -6.9626 26.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5699 -228.1679 -210.6075 -12.3957 -6.2643 17.5040

JOB |

Energies

Energy Value Units
SCF Done: -1671.75926542 Eh
Zero-point correction 0.518164 Eh
Thermal correction to Energy 0.549263 Eh
Thermal correction to Enthalpy 0.550207 Eh
Thermal correction to Gibbs Free Energy 0.452153 Eh
Sum of electronic and zero-point Energies -1671.241101 Eh
Sum of electronic and thermal Energies -1671.210003 Eh
Sum of electronic and thermal Enthalpies -1671.209059 Eh
Sum of electronic and thermal Free Energies -1671.307113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4872 1.0634 -6.9626 26.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5699 -228.1679 -210.6075 -12.3958 -6.2643 17.5040

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