GENERAL INFO

Title: TSw
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1174
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H4O4
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -303.097014640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3945 -3.7514 -1.0057 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7098 -48.3660 -19.7195 9.8520 6.8972 -1.0564

JOB |

Energies

Energy Value Units
SCF Done: -303.097014640 Eh
Zero-point correction 0.050402 Eh
Thermal correction to Energy 0.055199 Eh
Thermal correction to Enthalpy 0.056143 Eh
Thermal correction to Gibbs Free Energy 0.023100 Eh
Sum of electronic and zero-point Energies -303.046613 Eh
Sum of electronic and thermal Energies -303.041816 Eh
Sum of electronic and thermal Enthalpies -303.040872 Eh
Sum of electronic and thermal Free Energies -303.073915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3945 -3.7514 -1.0057 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7098 -48.3660 -19.7195 9.8520 6.8972 -1.0564

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