GENERAL INFO

Title: 000190119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -379.995353551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0276 1.6551 -0.5840 2.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1082 -44.3719 -40.2571 7.2657 -0.9644 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -379.995370480 Eh
Zero-point correction 0.073794 Eh
Thermal correction to Energy 0.080915 Eh
Thermal correction to Enthalpy 0.081860 Eh
Thermal correction to Gibbs Free Energy 0.042172 Eh
Sum of electronic and zero-point Energies -379.921577 Eh
Sum of electronic and thermal Energies -379.914455 Eh
Sum of electronic and thermal Enthalpies -379.913511 Eh
Sum of electronic and thermal Free Energies -379.953198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9394 -1.8520 0.0059 2.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6906 -43.9325 -40.2765 7.0186 0.0111 -0.0116

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