GENERAL INFO

Title: eluth2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307964
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C7H10N
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: 1 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: -327.037972681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.9085 0.0000 1.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8912 -29.9029 -48.2139 -0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -327.037972681 Eh
Zero-point correction 0.158603 Eh
Thermal correction to Energy 0.166317 Eh
Thermal correction to Enthalpy 0.167261 Eh
Thermal correction to Gibbs Free Energy 0.126535 Eh
Sum of electronic and zero-point Energies -326.879370 Eh
Sum of electronic and thermal Energies -326.871656 Eh
Sum of electronic and thermal Enthalpies -326.870712 Eh
Sum of electronic and thermal Free Energies -326.911438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.9085 0.0000 1.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8912 -29.9029 -48.2139 -0.0001 -0.0001 0.0000

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