GENERAL INFO

Title: formic_acid_dimer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480676
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C2H4O4
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -379.090985626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0023 -0.0003 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3616 -27.9733 -32.8324 4.5225 0.2874 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -379.090985626 Eh
Zero-point correction 0.071417 Eh
Thermal correction to Energy 0.078005 Eh
Thermal correction to Enthalpy 0.078950 Eh
Thermal correction to Gibbs Free Energy 0.040463 Eh
Sum of electronic and zero-point Energies -379.019568 Eh
Sum of electronic and thermal Energies -379.012980 Eh
Sum of electronic and thermal Enthalpies -379.012036 Eh
Sum of electronic and thermal Free Energies -379.050523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0023 -0.0003 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3616 -27.9733 -32.8324 4.5225 0.2874 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -379.527503722 Eh

Energy Value Units
HF -379.5275037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0023 -0.0003 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4515 -27.9056 -33.4798 4.7799 0.2715 -0.0942

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