GENERAL INFO

Title: /Cyclohexane Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H10O3
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

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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -422.131042628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8773 1.4775 1.5921 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7383 -49.8095 -48.5320 -6.4490 -1.3641 0.4528

JOB |

Energies

Energy Value Units
SCF Done: -422.131042628 Eh
Zero-point correction 0.150134 Eh
Thermal correction to Energy 0.159416 Eh
Thermal correction to Enthalpy 0.160360 Eh
Thermal correction to Gibbs Free Energy 0.116396 Eh
Sum of electronic and zero-point Energies -421.980909 Eh
Sum of electronic and thermal Energies -421.971627 Eh
Sum of electronic and thermal Enthalpies -421.970682 Eh
Sum of electronic and thermal Free Energies -422.014647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8773 1.4775 1.5921 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7383 -49.8095 -48.5320 -6.4490 -1.3641 0.4528

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