GENERAL INFO

Title: 000103687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83538
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: -306.027997193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 -0.5140 2.2677 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6817 -32.2468 -35.6493 3.1232 2.9967 -1.1042

JOB |

Energies

Energy Value Units
SCF Done: -306.028007413 Eh
Zero-point correction 0.091598 Eh
Thermal correction to Energy 0.098116 Eh
Thermal correction to Enthalpy 0.099060 Eh
Thermal correction to Gibbs Free Energy 0.061567 Eh
Sum of electronic and zero-point Energies -305.936409 Eh
Sum of electronic and thermal Energies -305.929892 Eh
Sum of electronic and thermal Enthalpies -305.928947 Eh
Sum of electronic and thermal Free Energies -305.966440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1150 0.2216 -1.9784 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3778 -31.7712 -35.9469 -0.6102 4.4799 1.4267

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