GENERAL INFO

Title: /Methanol Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28285
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -422.136915292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2746 2.0906 2.1545 3.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1545 -49.8604 -48.2635 -8.0023 -1.5764 0.5507

JOB |

Energies

Energy Value Units
SCF Done: -422.136915292 Eh
Zero-point correction 0.150112 Eh
Thermal correction to Energy 0.159194 Eh
Thermal correction to Enthalpy 0.160138 Eh
Thermal correction to Gibbs Free Energy 0.116787 Eh
Sum of electronic and zero-point Energies -421.986804 Eh
Sum of electronic and thermal Energies -421.977721 Eh
Sum of electronic and thermal Enthalpies -421.976777 Eh
Sum of electronic and thermal Free Energies -422.020129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2746 2.0906 2.1545 3.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1545 -49.8604 -48.2635 -8.0023 -1.5764 0.5507

Report data Creative Commons License
This HTML file Creative Commons License