GENERAL INFO

Title: DCM_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C4H8O
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: 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: -232.475436204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4325 2.0671 0.0000 2.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7782 -31.9579 -30.8744 2.7732 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.475436204 Eh
Zero-point correction 0.116017 Eh
Thermal correction to Energy 0.119610 Eh
Thermal correction to Enthalpy 0.120554 Eh
Thermal correction to Gibbs Free Energy 0.089328 Eh
Sum of electronic and zero-point Energies -232.359420 Eh
Sum of electronic and thermal Energies -232.355826 Eh
Sum of electronic and thermal Enthalpies -232.354882 Eh
Sum of electronic and thermal Free Energies -232.386109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4325 2.0671 0.0000 2.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7782 -31.9579 -30.8744 2.7732 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License