GENERAL INFO

Title: /Reactants 2COOMe_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476158
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8O4
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: -495.737845776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.8008 0.0016 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4480 -45.9902 -56.9957 -0.0096 9.7492 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -495.737845776 Eh
Zero-point correction 0.135001 Eh
Thermal correction to Energy 0.145092 Eh
Thermal correction to Enthalpy 0.146036 Eh
Thermal correction to Gibbs Free Energy 0.098088 Eh
Sum of electronic and zero-point Energies -495.602845 Eh
Sum of electronic and thermal Energies -495.592754 Eh
Sum of electronic and thermal Enthalpies -495.591810 Eh
Sum of electronic and thermal Free Energies -495.639758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.8008 0.0016 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4480 -45.9902 -56.9957 -0.0096 9.7492 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -496.306206340 Eh

Energy Value Units
HF -496.3062063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 1.7420 0.0017 1.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6540 -46.3456 -57.4880 -0.0099 10.0320 0.0053

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