GENERAL INFO

Title: M-5trans-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327971
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C37H54Cl3HfN2O3
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: -3205.23489769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3064 -9.0696 -7.2976 15.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2404 -378.5691 -326.8362 10.6577 -3.8887 -9.7721

JOB |

Energies

Energy Value Units
SCF Done: -3205.23489769 Eh
Zero-point correction 0.857960 Eh
Thermal correction to Energy 0.908541 Eh
Thermal correction to Enthalpy 0.909485 Eh
Thermal correction to Gibbs Free Energy 0.771676 Eh
Sum of electronic and zero-point Energies -3204.376937 Eh
Sum of electronic and thermal Energies -3204.326357 Eh
Sum of electronic and thermal Enthalpies -3204.325412 Eh
Sum of electronic and thermal Free Energies -3204.463222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3064 -9.0696 -7.2976 15.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2404 -378.5691 -326.8362 10.6577 -3.8887 -9.7721

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