GENERAL INFO

Title: Model2_min4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331993
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C18H24N2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -809.310406227 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1095 -13.6084 7.4855 15.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9202 -69.4235 -60.7513 -1.0296 3.2932 -0.1588

JOB |

Energies

Energy Value Units
SCF Done: -809.310406227 Eh
Zero-point correction 0.405663 Eh
Thermal correction to Energy 0.421838 Eh
Thermal correction to Enthalpy 0.422782 Eh
Thermal correction to Gibbs Free Energy 0.363109 Eh
Sum of electronic and zero-point Energies -808.904743 Eh
Sum of electronic and thermal Energies -808.888568 Eh
Sum of electronic and thermal Enthalpies -808.887624 Eh
Sum of electronic and thermal Free Energies -808.947297 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1095 -13.6084 7.4855 15.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9202 -69.4235 -60.7513 -1.0296 3.2932 -0.1588

Report data Creative Commons License
This HTML file Creative Commons License