GENERAL INFO

Title: M-9cis-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327985
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C31H44Cl2HfN2O2
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: -2435.45573786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6354 9.2784 -9.1106 14.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2658 -242.4553 -247.6333 -8.7211 -13.6298 -23.5265

JOB |

Energies

Energy Value Units
SCF Done: -2435.45573786 Eh
Zero-point correction 0.703128 Eh
Thermal correction to Energy 0.744188 Eh
Thermal correction to Enthalpy 0.745133 Eh
Thermal correction to Gibbs Free Energy 0.631280 Eh
Sum of electronic and zero-point Energies -2434.752609 Eh
Sum of electronic and thermal Energies -2434.711549 Eh
Sum of electronic and thermal Enthalpies -2434.710605 Eh
Sum of electronic and thermal Free Energies -2434.824458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6354 9.2784 -9.1106 14.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2658 -242.4553 -247.6333 -8.7211 -13.6298 -23.5265

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