GENERAL INFO

Title: IM2Cs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472126
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H15Cs8NO13
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1962.69832893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6654 1.3509 -10.9834 11.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7072 -297.5211 -338.3584 1.4527 -11.4301 -17.4509

JOB |

Energies

Energy Value Units
SCF Done: -1962.69832893 Eh
Zero-point correction 0.337728 Eh
Thermal correction to Energy 0.389624 Eh
Thermal correction to Enthalpy 0.390568 Eh
Thermal correction to Gibbs Free Energy 0.231294 Eh
Sum of electronic and zero-point Energies -1962.360600 Eh
Sum of electronic and thermal Energies -1962.308705 Eh
Sum of electronic and thermal Enthalpies -1962.307761 Eh
Sum of electronic and thermal Free Energies -1962.467035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6654 1.3509 -10.9834 11.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7072 -297.5211 -338.3584 1.4527 -11.4300 -17.4509

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