GENERAL INFO

Title: 000020429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14866
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: -306.029319059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6865 -3.1931 -2.0184 3.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0068 -37.0127 -36.1245 3.2729 -4.7359 0.3651

JOB |

Energies

Energy Value Units
SCF Done: -306.029312521 Eh
Zero-point correction 0.091900 Eh
Thermal correction to Energy 0.098488 Eh
Thermal correction to Enthalpy 0.099432 Eh
Thermal correction to Gibbs Free Energy 0.061105 Eh
Sum of electronic and zero-point Energies -305.937413 Eh
Sum of electronic and thermal Energies -305.930824 Eh
Sum of electronic and thermal Enthalpies -305.929880 Eh
Sum of electronic and thermal Free Energies -305.968208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7617 -2.8131 -2.4995 3.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7807 -37.5650 -36.3136 3.7651 -4.2293 0.0966

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