GENERAL INFO

Title: /Benzene Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28456
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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -422.133167658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9039 1.4963 1.6209 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6760 -49.8130 -48.5231 -6.5058 -1.3738 0.4616

JOB |

Energies

Energy Value Units
SCF Done: -422.133167658 Eh
Zero-point correction 0.150194 Eh
Thermal correction to Energy 0.159434 Eh
Thermal correction to Enthalpy 0.160378 Eh
Thermal correction to Gibbs Free Energy 0.116571 Eh
Sum of electronic and zero-point Energies -421.982973 Eh
Sum of electronic and thermal Energies -421.973734 Eh
Sum of electronic and thermal Enthalpies -421.972789 Eh
Sum of electronic and thermal Free Energies -422.016596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9039 1.4963 1.6209 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6760 -49.8130 -48.5231 -6.5058 -1.3738 0.4616

Report data Creative Commons License
This HTML file Creative Commons License