GENERAL INFO

Title: elut2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307965
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C7H9N
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
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: -326.573406930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.4206 0.0001 2.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1428 -46.5038 -50.7434 -0.0002 0.0018 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -326.573406930 Eh
Zero-point correction 0.144157 Eh
Thermal correction to Energy 0.151851 Eh
Thermal correction to Enthalpy 0.152795 Eh
Thermal correction to Gibbs Free Energy 0.111894 Eh
Sum of electronic and zero-point Energies -326.429250 Eh
Sum of electronic and thermal Energies -326.421556 Eh
Sum of electronic and thermal Enthalpies -326.420612 Eh
Sum of electronic and thermal Free Energies -326.461513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.4206 0.0001 2.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1428 -46.5038 -50.7434 -0.0002 0.0018 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License