GENERAL INFO

Title: 000190291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 2
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: -304.851151119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 0.8647 -0.0010 1.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8135 -28.9902 -37.6352 7.8567 0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -304.851154092 Eh
Zero-point correction 0.071817 Eh
Thermal correction to Energy 0.076846 Eh
Thermal correction to Enthalpy 0.077790 Eh
Thermal correction to Gibbs Free Energy 0.043705 Eh
Sum of electronic and zero-point Energies -304.779337 Eh
Sum of electronic and thermal Energies -304.774308 Eh
Sum of electronic and thermal Enthalpies -304.773364 Eh
Sum of electronic and thermal Free Energies -304.807449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7034 -0.8429 0.0010 1.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3544 -29.5418 -37.6352 -7.9157 -0.0004 -0.0009

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