GENERAL INFO

Title: /MEA DES System TS5 – MEA Carbamate Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501196
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C11H24N4O4
Calculation type: Geometry optimization TS
Method(s):
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: -953.762346260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2716 -10.9951 0.4673 15.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5090 -125.1815 -139.7422 11.0203 -36.2335 -6.9920

JOB |

Energies

Energy Value Units
SCF Done: -953.762346260 Eh
Zero-point correction 0.367153 Eh
Thermal correction to Energy 0.390042 Eh
Thermal correction to Enthalpy 0.390986 Eh
Thermal correction to Gibbs Free Energy 0.312698 Eh
Sum of electronic and zero-point Energies -953.395193 Eh
Sum of electronic and thermal Energies -953.372304 Eh
Sum of electronic and thermal Enthalpies -953.371360 Eh
Sum of electronic and thermal Free Energies -953.449648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2716 -10.9951 0.4673 15.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5090 -125.1814 -139.7422 11.0202 -36.2335 -6.9920

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