GENERAL INFO

Title: /MDEA DES System R6 – MDEA-to-Imidazolate PT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501170
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C14H32N4O6
Calculation type: Geometry optimization Minimum
Method(s): m06l
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1223.41364699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2117 18.3360 8.6935 22.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2940 -104.9104 -167.5853 7.6439 -27.3594 -23.0326

JOB |

Energies

Energy Value Units
SCF Done: -1223.41364699 Eh
Zero-point correction 0.480798 Eh
Thermal correction to Energy 0.512737 Eh
Thermal correction to Enthalpy 0.513681 Eh
Thermal correction to Gibbs Free Energy 0.414943 Eh
Sum of electronic and zero-point Energies -1222.932849 Eh
Sum of electronic and thermal Energies -1222.900910 Eh
Sum of electronic and thermal Enthalpies -1222.899966 Eh
Sum of electronic and thermal Free Energies -1222.998704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2117 18.3360 8.6935 22.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2941 -104.9104 -167.5852 7.6439 -27.3594 -23.0326

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