GENERAL INFO

Title: 000142796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 1
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: -229.689081162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 0.5800 0.0000 1.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0041 -25.1519 -32.4373 1.0309 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -229.689081087 Eh
Zero-point correction 0.064741 Eh
Thermal correction to Energy 0.070101 Eh
Thermal correction to Enthalpy 0.071045 Eh
Thermal correction to Gibbs Free Energy 0.036629 Eh
Sum of electronic and zero-point Energies -229.624341 Eh
Sum of electronic and thermal Energies -229.618981 Eh
Sum of electronic and thermal Enthalpies -229.618036 Eh
Sum of electronic and thermal Free Energies -229.652452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1474 0.5814 0.0000 1.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1057 -25.1557 -32.4373 -1.0677 0.0000 0.0003

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