GENERAL INFO

Title: /NitroBenzene Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H10O3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD - 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 NitroBenzene
Eps= 34.809000
Eps(inf)= 2.421758

JOB |

Energies

Energy Value Units
SCF Done: -422.136465034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1129 1.7399 1.9266 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9245 -49.9556 -48.4673 -7.1330 -1.3858 0.5248

JOB |

Energies

Energy Value Units
SCF Done: -422.136465034 Eh
Zero-point correction 0.150014 Eh
Thermal correction to Energy 0.159180 Eh
Thermal correction to Enthalpy 0.160125 Eh
Thermal correction to Gibbs Free Energy 0.116557 Eh
Sum of electronic and zero-point Energies -421.986451 Eh
Sum of electronic and thermal Energies -421.977285 Eh
Sum of electronic and thermal Enthalpies -421.976340 Eh
Sum of electronic and thermal Free Energies -422.019908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1129 1.7399 1.9266 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9245 -49.9556 -48.4673 -7.1330 -1.3858 0.5248

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