GENERAL INFO

Title: M-9trans-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327987
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C31H44Cl2HfN2O2
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: 0 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: -2435.45755255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6305 3.4293 -4.7484 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5332 -254.3603 -239.4025 -12.0713 -19.1822 -36.1298

JOB |

Energies

Energy Value Units
SCF Done: -2435.45755255 Eh
Zero-point correction 0.702867 Eh
Thermal correction to Energy 0.744023 Eh
Thermal correction to Enthalpy 0.744967 Eh
Thermal correction to Gibbs Free Energy 0.630820 Eh
Sum of electronic and zero-point Energies -2434.754685 Eh
Sum of electronic and thermal Energies -2434.713530 Eh
Sum of electronic and thermal Enthalpies -2434.712585 Eh
Sum of electronic and thermal Free Energies -2434.826732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6305 3.4293 -4.7484 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5332 -254.3603 -239.4025 -12.0713 -19.1822 -36.1298

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