GENERAL INFO

Title: /NitroMethane Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28265
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 NitroMethane
Eps= 36.562000
Eps(inf)= 1.909095

JOB |

Energies

Energy Value Units
SCF Done: -422.135436020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1172 1.7751 1.9588 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8377 -49.9620 -48.4541 -7.2223 -1.4170 0.5335

JOB |

Energies

Energy Value Units
SCF Done: -422.135436020 Eh
Zero-point correction 0.149965 Eh
Thermal correction to Energy 0.159139 Eh
Thermal correction to Enthalpy 0.160083 Eh
Thermal correction to Gibbs Free Energy 0.116501 Eh
Sum of electronic and zero-point Energies -421.985471 Eh
Sum of electronic and thermal Energies -421.976298 Eh
Sum of electronic and thermal Enthalpies -421.975353 Eh
Sum of electronic and thermal Free Energies -422.018935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1172 1.7751 1.9588 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8377 -49.9620 -48.4541 -7.2223 -1.4170 0.5335

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