GENERAL INFO

Title: /FAFA FAFA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328048
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 D2H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -379.557656578 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
-33.8844 -42.3023 -26.6172 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -379.557656578 Eh
Zero-point correction 0.064901 Eh
Thermal correction to Energy 0.070616 Eh
Thermal correction to Enthalpy 0.071560 Eh
Thermal correction to Gibbs Free Energy 0.036234 Eh
Sum of electronic and zero-point Energies -379.492756 Eh
Sum of electronic and thermal Energies -379.487041 Eh
Sum of electronic and thermal Enthalpies -379.486096 Eh
Sum of electronic and thermal Free Energies -379.521422 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
-33.8844 -42.3023 -26.6172 0.0000 0.0000 0.0000

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