GENERAL INFO

Title: /NMR_IR/IR/wB97xD/HCarb/Cyclohexane Cyclohexane
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8506
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -2026.88457210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8974 -3.4038 1.6675 4.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6594 -309.2868 -201.6843 14.1308 17.0385 -0.2741

JOB |

Energies

Energy Value Units
SCF Done: -2026.88457210 Eh
Zero-point correction 0.627141 Eh
Thermal correction to Energy 0.665908 Eh
Thermal correction to Enthalpy 0.666852 Eh
Thermal correction to Gibbs Free Energy 0.556674 Eh
Sum of electronic and zero-point Energies -2026.257431 Eh
Sum of electronic and thermal Energies -2026.218664 Eh
Sum of electronic and thermal Enthalpies -2026.217720 Eh
Sum of electronic and thermal Free Energies -2026.327898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8973 -3.4038 1.6675 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6597 -309.2870 -201.6843 14.1306 17.0385 -0.2734

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