GENERAL INFO

Title: 000015655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11274
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: -306.074022102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8323 1.4292 -0.0004 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9399 -39.9754 -34.9532 0.5882 -0.0017 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -306.074020876 Eh
Zero-point correction 0.094175 Eh
Thermal correction to Energy 0.100099 Eh
Thermal correction to Enthalpy 0.101043 Eh
Thermal correction to Gibbs Free Energy 0.064540 Eh
Sum of electronic and zero-point Energies -305.979846 Eh
Sum of electronic and thermal Energies -305.973922 Eh
Sum of electronic and thermal Enthalpies -305.972977 Eh
Sum of electronic and thermal Free Energies -306.009481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8071 -1.4435 0.0001 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9523 -39.9978 -34.9532 0.7783 0.0000 0.0000

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