GENERAL INFO

Title: p_NH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319724
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H18N2O2
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -765.501422133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0015 0.8834 -2.4873 3.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5735 -103.0315 -97.0593 -4.1383 16.3202 -0.7416

JOB |

Energies

Energy Value Units
SCF Done: -765.501422133 Eh
Zero-point correction 0.296286 Eh
Thermal correction to Energy 0.312919 Eh
Thermal correction to Enthalpy 0.313864 Eh
Thermal correction to Gibbs Free Energy 0.250907 Eh
Sum of electronic and zero-point Energies -765.205136 Eh
Sum of electronic and thermal Energies -765.188503 Eh
Sum of electronic and thermal Enthalpies -765.187559 Eh
Sum of electronic and thermal Free Energies -765.250515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0015 0.8834 -2.4873 3.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5734 -103.0315 -97.0593 -4.1383 16.3202 -0.7416

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