GENERAL INFO

Title: Ac-Gly-OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322330
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C4H7NO3
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -436.745902881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7315 0.6634 0.8123 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6085 -41.9751 -40.3459 8.1597 7.7512 -2.0712

JOB |

Energies

Energy Value Units
SCF Done: -436.745902881 Eh
Zero-point correction 0.117677 Eh
Thermal correction to Energy 0.126254 Eh
Thermal correction to Enthalpy 0.127198 Eh
Thermal correction to Gibbs Free Energy 0.083142 Eh
Sum of electronic and zero-point Energies -436.628226 Eh
Sum of electronic and thermal Energies -436.619649 Eh
Sum of electronic and thermal Enthalpies -436.618705 Eh
Sum of electronic and thermal Free Energies -436.662761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7315 0.6634 0.8123 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6085 -41.9751 -40.3459 8.1597 7.7512 -2.0712

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