GENERAL INFO

Title: /CarbonTetraChloride Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28425
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 CarbonTetraChloride
Eps= 2.228000
Eps(inf)= 2.131892

JOB |

Energies

Energy Value Units
SCF Done: -422.132624771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9015 1.4994 1.6105 2.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6938 -49.8067 -48.5215 -6.5065 -1.3652 0.4546

JOB |

Energies

Energy Value Units
SCF Done: -422.132624771 Eh
Zero-point correction 0.150222 Eh
Thermal correction to Energy 0.159444 Eh
Thermal correction to Enthalpy 0.160388 Eh
Thermal correction to Gibbs Free Energy 0.116637 Eh
Sum of electronic and zero-point Energies -421.982403 Eh
Sum of electronic and thermal Energies -421.973181 Eh
Sum of electronic and thermal Enthalpies -421.972236 Eh
Sum of electronic and thermal Free Energies -422.015988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9015 1.4994 1.6105 2.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6938 -49.8067 -48.5215 -6.5065 -1.3652 0.4546

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