GENERAL INFO

Title: 000018303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15584
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: -306.079117550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1919 -2.7457 0.3702 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3396 -36.1318 -33.6391 -1.1855 0.9099 -0.8191

JOB |

Energies

Energy Value Units
SCF Done: -306.079124145 Eh
Zero-point correction 0.093878 Eh
Thermal correction to Energy 0.099753 Eh
Thermal correction to Enthalpy 0.100697 Eh
Thermal correction to Gibbs Free Energy 0.064564 Eh
Sum of electronic and zero-point Energies -305.985246 Eh
Sum of electronic and thermal Energies -305.979372 Eh
Sum of electronic and thermal Enthalpies -305.978427 Eh
Sum of electronic and thermal Free Energies -306.014560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1252 2.8181 0.5369 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8496 -36.2778 -33.6859 -1.5534 -1.1712 0.7448

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