GENERAL INFO

Title: 000007294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4545
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: -306.068923581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 -1.4842 0.0000 1.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3475 -39.3190 -36.5717 1.0397 0.0011 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -306.068923506 Eh
Zero-point correction 0.092442 Eh
Thermal correction to Energy 0.099292 Eh
Thermal correction to Enthalpy 0.100236 Eh
Thermal correction to Gibbs Free Energy 0.061716 Eh
Sum of electronic and zero-point Energies -305.976481 Eh
Sum of electronic and thermal Energies -305.969632 Eh
Sum of electronic and thermal Enthalpies -305.968688 Eh
Sum of electronic and thermal Free Energies -306.007207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1768 -1.4851 0.0000 1.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3660 -39.3504 -36.5717 1.0853 0.0010 -0.0002

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