GENERAL INFO

Title: M-7_2-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327932
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fjermestad, Torstein
Formula: C50H74Cl3HfN2O7
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: -4012.73858989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1063 6.2873 0.4275 10.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.7727 -456.6765 -501.4533 14.7855 -35.4662 28.1792

JOB |

Energies

Energy Value Units
SCF Done: -4012.73858989 Eh
Zero-point correction 1.185736 Eh
Thermal correction to Energy 1.252307 Eh
Thermal correction to Enthalpy 1.253251 Eh
Thermal correction to Gibbs Free Energy 1.082780 Eh
Sum of electronic and zero-point Energies -4011.552854 Eh
Sum of electronic and thermal Energies -4011.486283 Eh
Sum of electronic and thermal Enthalpies -4011.485339 Eh
Sum of electronic and thermal Free Energies -4011.655809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1063 6.2873 0.4275 10.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.7727 -456.6765 -501.4533 14.7855 -35.4662 28.1792

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