GENERAL INFO

Title: /Transition_Structures furoic_acid_neutral_form
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328345
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: -568.224939718 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 4.6843 -0.5300 4.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8860 -56.2895 -57.4304 0.8385 -10.5375 1.6172

JOB |

Energies

Energy Value Units
SCF Done: -568.224939718 Eh
Zero-point correction 0.092405 Eh
Thermal correction to Energy 0.100594 Eh
Thermal correction to Enthalpy 0.101538 Eh
Thermal correction to Gibbs Free Energy 0.058780 Eh
Sum of electronic and zero-point Energies -568.132535 Eh
Sum of electronic and thermal Energies -568.124346 Eh
Sum of electronic and thermal Enthalpies -568.123402 Eh
Sum of electronic and thermal Free Energies -568.166160 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 4.6843 -0.5300 4.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8860 -56.2895 -57.4304 0.8385 -10.5375 1.6172

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