GENERAL INFO

Title: 2a
Browse item: https://www.iochem-bd.org:443/handle/10/216817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma: Institute of Chemical Research of Catalonia
Formula: C13H22O
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -583.384583717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8453 -2.6430 1.0497 3.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4999 -87.4229 -72.2566 12.6519 3.7922 -1.0321

JOB |

Energies

Energy Value Units
SCF Done: -583.384583717 Eh
Zero-point correction 0.320816 Eh
Thermal correction to Energy 0.338347 Eh
Thermal correction to Enthalpy 0.339291 Eh
Thermal correction to Gibbs Free Energy 0.273785 Eh
Sum of electronic and zero-point Energies -583.063768 Eh
Sum of electronic and thermal Energies -583.046237 Eh
Sum of electronic and thermal Enthalpies -583.045293 Eh
Sum of electronic and thermal Free Energies -583.110799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8453 -2.6430 1.0497 3.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4999 -87.4229 -72.2566 12.6519 3.7922 -1.0320

Report data Creative Commons License
This HTML file Creative Commons License