GENERAL INFO

Title: /Acetonitrile Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28465
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -422.136443988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1188 1.7806 1.9625 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8233 -49.9602 -48.4518 -7.2372 -1.4201 0.5358

JOB |

Energies

Energy Value Units
SCF Done: -422.136443988 Eh
Zero-point correction 0.149961 Eh
Thermal correction to Energy 0.159132 Eh
Thermal correction to Enthalpy 0.160076 Eh
Thermal correction to Gibbs Free Energy 0.116494 Eh
Sum of electronic and zero-point Energies -421.986483 Eh
Sum of electronic and thermal Energies -421.977312 Eh
Sum of electronic and thermal Enthalpies -421.976368 Eh
Sum of electronic and thermal Free Energies -422.019950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1188 1.7806 1.9625 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8233 -49.9602 -48.4518 -7.2372 -1.4201 0.5358

Report data Creative Commons License
This HTML file Creative Commons License