GENERAL INFO

Title: M-10cis-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fjermestad, Torstein
Formula: C37H54Cl2HfN2O3
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: -2745.00540038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4552 -3.4365 -17.4766 17.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.5619 -295.4013 -314.7083 -1.3256 -5.0617 -15.1078

JOB |

Energies

Energy Value Units
SCF Done: -2745.00540038 Eh
Zero-point correction 0.856929 Eh
Thermal correction to Energy 0.906089 Eh
Thermal correction to Enthalpy 0.907033 Eh
Thermal correction to Gibbs Free Energy 0.773310 Eh
Sum of electronic and zero-point Energies -2744.148472 Eh
Sum of electronic and thermal Energies -2744.099311 Eh
Sum of electronic and thermal Enthalpies -2744.098367 Eh
Sum of electronic and thermal Free Energies -2744.232090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4552 -3.4365 -17.4766 17.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.5619 -295.4013 -314.7083 -1.3256 -5.0617 -15.1078

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