GENERAL INFO

Title: /Ethanol Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28355
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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -422.137158494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2367 2.0120 2.1081 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2925 -49.8739 -48.3014 -7.8240 -1.5444 0.5498

JOB |

Energies

Energy Value Units
SCF Done: -422.137158494 Eh
Zero-point correction 0.150120 Eh
Thermal correction to Energy 0.159211 Eh
Thermal correction to Enthalpy 0.160155 Eh
Thermal correction to Gibbs Free Energy 0.116786 Eh
Sum of electronic and zero-point Energies -421.987039 Eh
Sum of electronic and thermal Energies -421.977948 Eh
Sum of electronic and thermal Enthalpies -421.977004 Eh
Sum of electronic and thermal Free Energies -422.020372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2367 2.0120 2.1081 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2925 -49.8739 -48.3014 -7.8240 -1.5444 0.5498

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