GENERAL INFO

Title: M-5cis-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327981
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: -3205.21960354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4414 0.1167 -16.8995 17.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.1240 -349.3870 -355.7034 -8.6450 -8.4064 -26.4071

JOB |

Energies

Energy Value Units
SCF Done: -3205.22442667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0725 0.3544 -17.1707 17.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.1665 -349.5650 -355.6705 -9.2987 -8.4134 -26.9017

JOB |

Energies

Energy Value Units
SCF Done: -3205.22442667 Eh
Zero-point correction 0.858283 Eh
Thermal correction to Energy 0.908804 Eh
Thermal correction to Enthalpy 0.909749 Eh
Thermal correction to Gibbs Free Energy 0.774207 Eh
Sum of electronic and zero-point Energies -3204.366144 Eh
Sum of electronic and thermal Energies -3204.315622 Eh
Sum of electronic and thermal Enthalpies -3204.314678 Eh
Sum of electronic and thermal Free Energies -3204.450220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0725 0.3544 -17.1707 17.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.1665 -349.5650 -355.6705 -9.2987 -8.4134 -26.9017

Report data Creative Commons License
This HTML file Creative Commons License