GENERAL INFO

Title: D11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67365
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H17
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -543.491312412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8583 -3.4005 -0.3800 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5690 -43.5724 -78.2014 -0.6964 1.6092 0.9950

JOB |

Energies

Energy Value Units
SCF Done: -543.491312412 Eh
Zero-point correction 0.268480 Eh
Thermal correction to Energy 0.283428 Eh
Thermal correction to Enthalpy 0.284372 Eh
Thermal correction to Gibbs Free Energy 0.225253 Eh
Sum of electronic and zero-point Energies -543.222832 Eh
Sum of electronic and thermal Energies -543.207884 Eh
Sum of electronic and thermal Enthalpies -543.206940 Eh
Sum of electronic and thermal Free Energies -543.266060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8583 -3.4005 -0.3800 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5690 -43.5725 -78.2014 -0.6964 1.6092 0.9950

Report data Creative Commons License
This HTML file Creative Commons License