GENERAL INFO

Title: 000015018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9022
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: -229.665237720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5282 3.0145 -0.0059 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2534 -32.2394 -29.0962 3.3055 0.0065 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -229.665240540 Eh
Zero-point correction 0.063582 Eh
Thermal correction to Energy 0.069355 Eh
Thermal correction to Enthalpy 0.070299 Eh
Thermal correction to Gibbs Free Energy 0.034771 Eh
Sum of electronic and zero-point Energies -229.601659 Eh
Sum of electronic and thermal Energies -229.595886 Eh
Sum of electronic and thermal Enthalpies -229.594941 Eh
Sum of electronic and thermal Free Energies -229.630469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3880 -3.0815 0.0029 3.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6707 -32.8234 -29.0962 -2.6155 -0.0090 -0.0030

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