GENERAL INFO

Title: cis_3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23102
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C17H22O
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -736.311098795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 0.5361 -1.1264 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9199 -105.1771 -103.4017 0.6022 3.9107 1.9538

JOB |

Energies

Energy Value Units
SCF Done: -736.311098795 Eh
Zero-point correction 0.351756 Eh
Thermal correction to Energy 0.368481 Eh
Thermal correction to Enthalpy 0.369425 Eh
Thermal correction to Gibbs Free Energy 0.306567 Eh
Sum of electronic and zero-point Energies -735.959343 Eh
Sum of electronic and thermal Energies -735.942618 Eh
Sum of electronic and thermal Enthalpies -735.941674 Eh
Sum of electronic and thermal Free Energies -736.004532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 0.5361 -1.1264 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9199 -105.1771 -103.4017 0.6022 3.9107 1.9538

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