GENERAL INFO

Title: /FAFA FAFA_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328049
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C2H4O4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -379.565790347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5308 -37.2547 -33.9381 7.0511 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -379.565790347 Eh
Zero-point correction 0.070857 Eh
Thermal correction to Energy 0.077629 Eh
Thermal correction to Enthalpy 0.078573 Eh
Thermal correction to Gibbs Free Energy 0.040179 Eh
Sum of electronic and zero-point Energies -379.494934 Eh
Sum of electronic and thermal Energies -379.488161 Eh
Sum of electronic and thermal Enthalpies -379.487217 Eh
Sum of electronic and thermal Free Energies -379.525611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5308 -37.2547 -33.9381 7.0511 0.0000 0.0000

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