GENERAL INFO

Title: 000136353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69691
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: -306.039435819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.1406 -0.0006 1.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4289 -27.5205 -36.5319 0.0021 1.1604 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -306.039435795 Eh
Zero-point correction 0.095668 Eh
Thermal correction to Energy 0.100850 Eh
Thermal correction to Enthalpy 0.101794 Eh
Thermal correction to Gibbs Free Energy 0.067291 Eh
Sum of electronic and zero-point Energies -305.943768 Eh
Sum of electronic and thermal Energies -305.938586 Eh
Sum of electronic and thermal Enthalpies -305.937642 Eh
Sum of electronic and thermal Free Energies -305.972145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1406 -0.0024 0.0005 1.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6409 -41.4313 -36.5294 0.0297 0.0029 -1.1551

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