GENERAL INFO

Title: /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/Frozen Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8257
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 42 Al 1 N 1 O 8
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2220.03021300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9052 -10.3263 4.1592 11.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0282 -455.3223 -212.9578 -47.4625 21.4112 -17.6171

JOB |

Energies

Energy Value Units
SCF Done: -2220.03021300 Eh
Zero-point correction 0.715372 Eh
Thermal correction to Energy 0.756129 Eh
Thermal correction to Enthalpy 0.757073 Eh
Thermal correction to Gibbs Free Energy 0.645187 Eh
Sum of electronic and zero-point Energies -2219.314841 Eh
Sum of electronic and thermal Energies -2219.274084 Eh
Sum of electronic and thermal Enthalpies -2219.273140 Eh
Sum of electronic and thermal Free Energies -2219.385026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9052 -10.3263 4.1592 11.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0282 -455.3224 -212.9578 -47.4624 21.4112 -17.6172

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