GENERAL INFO

Title: 000032743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -306.077289687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 1.5291 -0.3266 1.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3101 -39.6387 -36.0238 -0.7592 0.3900 0.9871

JOB |

Energies

Energy Value Units
SCF Done: -306.077276598 Eh
Zero-point correction 0.092321 Eh
Thermal correction to Energy 0.099023 Eh
Thermal correction to Enthalpy 0.099968 Eh
Thermal correction to Gibbs Free Energy 0.060896 Eh
Sum of electronic and zero-point Energies -305.984956 Eh
Sum of electronic and thermal Energies -305.978253 Eh
Sum of electronic and thermal Enthalpies -305.977309 Eh
Sum of electronic and thermal Free Energies -306.016381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 -1.5342 0.3037 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3582 -39.7828 -35.8918 -0.9521 -0.2248 0.7297

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