GENERAL INFO

Title: /Gas Peroxyformate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28325
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

JOB |

Energies

Energy Value Units
SCF Done: -422.125178137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6396 1.3062 1.4285 2.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9652 -49.8835 -48.6357 -5.9778 -1.2841 0.4513

JOB |

Energies

Energy Value Units
SCF Done: -422.125178137 Eh
Zero-point correction 0.150347 Eh
Thermal correction to Energy 0.159573 Eh
Thermal correction to Enthalpy 0.160517 Eh
Thermal correction to Gibbs Free Energy 0.116716 Eh
Sum of electronic and zero-point Energies -421.974831 Eh
Sum of electronic and thermal Energies -421.965605 Eh
Sum of electronic and thermal Enthalpies -421.964661 Eh
Sum of electronic and thermal Free Energies -422.008462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6396 1.3062 1.4285 2.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9653 -49.8835 -48.6357 -5.9778 -1.2841 0.4513

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