GENERAL INFO

Title: M-6-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fjermestad, Torstein
Formula: C43H64Cl2HfN2O4
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: -3054.56033335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8430 3.4969 -11.2365 14.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.9512 -322.7286 -342.6700 0.6618 13.7354 -19.2848

JOB |

Energies

Energy Value Units
SCF Done: -3054.56033335 Eh
Zero-point correction 1.012616 Eh
Thermal correction to Energy 1.068601 Eh
Thermal correction to Enthalpy 1.069545 Eh
Thermal correction to Gibbs Free Energy 0.920479 Eh
Sum of electronic and zero-point Energies -3053.547718 Eh
Sum of electronic and thermal Energies -3053.491732 Eh
Sum of electronic and thermal Enthalpies -3053.490788 Eh
Sum of electronic and thermal Free Energies -3053.639854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8430 3.4969 -11.2365 14.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.9512 -322.7286 -342.6700 0.6618 13.7354 -19.2848

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