GENERAL INFO

Title: TS_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332064
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C4H9O5
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: -1 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UAKS
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -534.141497205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6458 -0.1833 -0.1242 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8018 -55.6804 -61.3394 0.4525 0.3511 -6.1459

JOB |

Energies

Energy Value Units
SCF Done: -534.141497205 Eh
Zero-point correction 0.130309 Eh
Thermal correction to Energy 0.143417 Eh
Thermal correction to Enthalpy 0.144361 Eh
Thermal correction to Gibbs Free Energy 0.087551 Eh
Sum of electronic and zero-point Energies -534.011188 Eh
Sum of electronic and thermal Energies -533.998080 Eh
Sum of electronic and thermal Enthalpies -533.997136 Eh
Sum of electronic and thermal Free Energies -534.053947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6458 -0.1833 -0.1242 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8018 -55.6804 -61.3394 0.4525 0.3511 -6.1459

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