GENERAL INFO

Title: D19bsyn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67357
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H17
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -543.536475848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8993 2.8336 0.1694 4.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3108 -52.5634 -72.3673 -1.5449 5.9598 0.1268

JOB |

Energies

Energy Value Units
SCF Done: -543.536475848 Eh
Zero-point correction 0.273285 Eh
Thermal correction to Energy 0.285951 Eh
Thermal correction to Enthalpy 0.286896 Eh
Thermal correction to Gibbs Free Energy 0.234882 Eh
Sum of electronic and zero-point Energies -543.263190 Eh
Sum of electronic and thermal Energies -543.250524 Eh
Sum of electronic and thermal Enthalpies -543.249580 Eh
Sum of electronic and thermal Free Energies -543.301594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8993 2.8336 0.1694 4.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3108 -52.5635 -72.3673 -1.5449 5.9598 0.1268

Report data Creative Commons License
This HTML file Creative Commons License