GENERAL INFO

Title: M-12-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327967
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C38H54Cl3HfN2O5
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: -3393.63728065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6290 -9.0116 -11.7481 18.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.6241 -380.9280 -355.7101 2.7560 14.6766 5.6736

JOB |

Energies

Energy Value Units
SCF Done: -3393.63728065 Eh
Zero-point correction 0.873546 Eh
Thermal correction to Energy 0.926744 Eh
Thermal correction to Enthalpy 0.927688 Eh
Thermal correction to Gibbs Free Energy 0.784189 Eh
Sum of electronic and zero-point Energies -3392.763735 Eh
Sum of electronic and thermal Energies -3392.710537 Eh
Sum of electronic and thermal Enthalpies -3392.709592 Eh
Sum of electronic and thermal Free Energies -3392.853091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6290 -9.0116 -11.7481 18.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.6240 -380.9280 -355.7101 2.7560 14.6766 5.6737

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