GENERAL INFO

Title: M-10trans-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327975
Program: Gaussian 16 ES64L-G16RevB.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: -2745.00206747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2044 1.0741 1.1687 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0394 -252.5249 -313.0672 36.3102 -28.4338 3.2862

JOB |

Energies

Energy Value Units
SCF Done: -2745.00206747 Eh
Zero-point correction 0.856804 Eh
Thermal correction to Energy 0.905942 Eh
Thermal correction to Enthalpy 0.906886 Eh
Thermal correction to Gibbs Free Energy 0.773306 Eh
Sum of electronic and zero-point Energies -2744.145264 Eh
Sum of electronic and thermal Energies -2744.096126 Eh
Sum of electronic and thermal Enthalpies -2744.095182 Eh
Sum of electronic and thermal Free Energies -2744.228762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2044 1.0741 1.1687 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0394 -252.5249 -313.0672 36.3102 -28.4338 3.2862

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