GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443362
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C5H4O2
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -343.212826100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 3.3844 1.2413 3.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1170 -40.2975 -40.4190 -0.5961 1.2811 -2.3919

JOB |

Energies

Energy Value Units
SCF Done: -343.212826100 Eh
Zero-point correction 0.076195 Eh
Thermal correction to Energy 0.082712 Eh
Thermal correction to Enthalpy 0.083657 Eh
Thermal correction to Gibbs Free Energy 0.044745 Eh
Sum of electronic and zero-point Energies -343.136631 Eh
Sum of electronic and thermal Energies -343.130114 Eh
Sum of electronic and thermal Enthalpies -343.129170 Eh
Sum of electronic and thermal Free Energies -343.168081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 3.3844 1.2413 3.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1170 -40.2975 -40.4190 -0.5961 1.2811 -2.3919

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