GENERAL INFO

Title: Methoxyamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319775
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: CH5NO
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 CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -170.865905270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7700 0.1169 0.0000 0.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1133 -21.5252 -17.5892 -1.5280 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -170.865905270 Eh
Zero-point correction 0.067769 Eh
Thermal correction to Energy 0.072423 Eh
Thermal correction to Enthalpy 0.073367 Eh
Thermal correction to Gibbs Free Energy 0.040377 Eh
Sum of electronic and zero-point Energies -170.798136 Eh
Sum of electronic and thermal Energies -170.793482 Eh
Sum of electronic and thermal Enthalpies -170.792538 Eh
Sum of electronic and thermal Free Energies -170.825528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7700 0.1169 -0.0000 0.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1133 -21.5252 -17.5892 -1.5280 0.0000 -0.0000

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