GENERAL INFO

Title: /BenzylAlcohol Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28445
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 BenzylAlcohol
Eps= 12.457000
Eps(inf)= 2.370368

JOB |

Energies

Energy Value Units
SCF Done: -422.135809248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1882 1.9209 2.0269 3.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5650 -49.8509 -48.3410 -7.6087 -1.5243 0.5387

JOB |

Energies

Energy Value Units
SCF Done: -422.135809248 Eh
Zero-point correction 0.150153 Eh
Thermal correction to Energy 0.159262 Eh
Thermal correction to Enthalpy 0.160206 Eh
Thermal correction to Gibbs Free Energy 0.116801 Eh
Sum of electronic and zero-point Energies -421.985656 Eh
Sum of electronic and thermal Energies -421.976547 Eh
Sum of electronic and thermal Enthalpies -421.975603 Eh
Sum of electronic and thermal Free Energies -422.019009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1882 1.9209 2.0269 3.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5650 -49.8509 -48.3409 -7.6087 -1.5243 0.5387

Report data Creative Commons License
This HTML file Creative Commons License