GENERAL INFO

Title: M-11-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327959
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: -2745.00179867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9570 -0.8301 -4.9092 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7679 -325.3039 -287.6050 11.4463 15.6553 -33.6631

JOB |

Energies

Energy Value Units
SCF Done: -2745.00179867 Eh
Zero-point correction 0.858042 Eh
Thermal correction to Energy 0.906268 Eh
Thermal correction to Enthalpy 0.907212 Eh
Thermal correction to Gibbs Free Energy 0.776553 Eh
Sum of electronic and zero-point Energies -2744.143757 Eh
Sum of electronic and thermal Energies -2744.095531 Eh
Sum of electronic and thermal Enthalpies -2744.094587 Eh
Sum of electronic and thermal Free Energies -2744.225246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9570 -0.8301 -4.9092 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7679 -325.3039 -287.6049 11.4463 15.6553 -33.6631

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