GENERAL INFO

Title: /Transition_Structures furoic_acid_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328519
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H4O5
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -568.224965396 Eh

Spin

S^2

S**2 before annihilation = 0.0298

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5226 4.6959 -0.5323 4.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8444 -56.2921 -57.4908 0.8596 -10.5647 1.6530

JOB |

Energies

Energy Value Units
SCF Done: -568.224965396 Eh
Zero-point correction 0.092233 Eh
Thermal correction to Energy 0.100427 Eh
Thermal correction to Enthalpy 0.101371 Eh
Thermal correction to Gibbs Free Energy 0.058617 Eh
Sum of electronic and zero-point Energies -568.132733 Eh
Sum of electronic and thermal Energies -568.124538 Eh
Sum of electronic and thermal Enthalpies -568.123594 Eh
Sum of electronic and thermal Free Energies -568.166348 Eh

Spin

S^2

S**2 before annihilation = 0.0298

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5226 4.6959 -0.5323 4.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8444 -56.2921 -57.4908 0.8596 -10.5647 1.6530

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