GENERAL INFO

Title: M-14cis-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327945
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fjermestad, Torstein
Formula: C44H64Cl3HfN2O6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3703.19191067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4611 -8.3257 -10.0421 23.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.8557 -470.3949 -386.0824 20.3757 16.2482 -13.6008

JOB |

Energies

Energy Value Units
SCF Done: -3703.19191067 Eh
Zero-point correction 1.028904 Eh
Thermal correction to Energy 1.088905 Eh
Thermal correction to Enthalpy 1.089849 Eh
Thermal correction to Gibbs Free Energy 0.932292 Eh
Sum of electronic and zero-point Energies -3702.163006 Eh
Sum of electronic and thermal Energies -3702.103006 Eh
Sum of electronic and thermal Enthalpies -3702.102062 Eh
Sum of electronic and thermal Free Energies -3702.259618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4611 -8.3257 -10.0421 23.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.8557 -470.3949 -386.0824 20.3757 16.2482 -13.6008

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