GENERAL INFO

Title: /Heptane Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28315
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 Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -422.131398992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8657 1.4669 1.5801 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7646 -49.8085 -48.5361 -6.4189 -1.3606 0.4511

JOB |

Energies

Energy Value Units
SCF Done: -422.131398992 Eh
Zero-point correction 0.150127 Eh
Thermal correction to Energy 0.159417 Eh
Thermal correction to Enthalpy 0.160361 Eh
Thermal correction to Gibbs Free Energy 0.116362 Eh
Sum of electronic and zero-point Energies -421.981272 Eh
Sum of electronic and thermal Energies -421.971982 Eh
Sum of electronic and thermal Enthalpies -421.971038 Eh
Sum of electronic and thermal Free Energies -422.015037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8657 1.4669 1.5801 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7646 -49.8085 -48.5361 -6.4189 -1.3606 0.4511

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