GENERAL INFO

Title: 000143035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75925
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: -229.673639069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0414 0.5182 0.0724 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0083 -27.9800 -28.5853 1.0070 0.5153 0.2274

JOB |

Energies

Energy Value Units
SCF Done: -229.673633513 Eh
Zero-point correction 0.063836 Eh
Thermal correction to Energy 0.069263 Eh
Thermal correction to Enthalpy 0.070207 Eh
Thermal correction to Gibbs Free Energy 0.035605 Eh
Sum of electronic and zero-point Energies -229.609797 Eh
Sum of electronic and thermal Energies -229.604371 Eh
Sum of electronic and thermal Enthalpies -229.603427 Eh
Sum of electronic and thermal Free Energies -229.638029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0504 -0.4482 0.0004 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8772 -27.9549 -28.6572 1.1608 -0.0042 -0.0003

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