GENERAL INFO

Title: me2ampyh
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2406
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C7H11N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -382.775261968 Eh

ESP charges

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4607 2.2795 0.0315 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3065 -44.0879 -46.8902 3.2438 0.9797 -7.9709

JOB |

Energies

Energy Value Units
SCF Done: -382.775261968 Eh
Zero-point correction 0.176927 Eh
Thermal correction to Energy 0.185630 Eh
Thermal correction to Enthalpy 0.186575 Eh
Thermal correction to Gibbs Free Energy 0.143330 Eh
Sum of electronic and zero-point Energies -382.598335 Eh
Sum of electronic and thermal Energies -382.589632 Eh
Sum of electronic and thermal Enthalpies -382.588687 Eh
Sum of electronic and thermal Free Energies -382.631932 Eh

IR spectrum

Selected frequency:

ESP charges

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4607 2.2795 0.0315 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3065 -44.0879 -46.8902 3.2438 0.9797 -7.9709

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