GENERAL INFO

Title: 000141838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73060
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: -229.613043091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9147 1.4581 -0.0031 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1051 -28.2420 -32.2965 -0.5932 0.0071 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -229.613042679 Eh
Zero-point correction 0.063080 Eh
Thermal correction to Energy 0.068876 Eh
Thermal correction to Enthalpy 0.069820 Eh
Thermal correction to Gibbs Free Energy 0.034611 Eh
Sum of electronic and zero-point Energies -229.549963 Eh
Sum of electronic and thermal Energies -229.544167 Eh
Sum of electronic and thermal Enthalpies -229.543223 Eh
Sum of electronic and thermal Free Energies -229.578432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9183 1.4558 0.0020 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2645 -28.4649 -32.2965 0.8036 0.0083 0.0003

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