GENERAL INFO

Title: MEA_carbamate_with_IR_vib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413707
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C3H6NO3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -398.725186502 Eh
Zero-point correction 0.100144 Eh
Thermal correction to Energy 0.107558 Eh
Thermal correction to Enthalpy 0.108503 Eh
Thermal correction to Gibbs Free Energy 0.067954 Eh
Sum of electronic and zero-point Energies -398.625042 Eh
Sum of electronic and thermal Energies -398.617628 Eh
Sum of electronic and thermal Enthalpies -398.616684 Eh
Sum of electronic and thermal Free Energies -398.657232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9397 -3.1210 1.3295 10.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7679 -46.2953 -45.2374 -6.4262 0.5182 0.1515

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