GENERAL INFO

Title: 000142966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75974
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: -229.652027031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3688 -3.1026 -0.0078 3.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4306 -28.4492 -29.0904 7.2118 -0.0006 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -229.652028424 Eh
Zero-point correction 0.063484 Eh
Thermal correction to Energy 0.069066 Eh
Thermal correction to Enthalpy 0.070011 Eh
Thermal correction to Gibbs Free Energy 0.034890 Eh
Sum of electronic and zero-point Energies -229.588545 Eh
Sum of electronic and thermal Energies -229.582962 Eh
Sum of electronic and thermal Enthalpies -229.582018 Eh
Sum of electronic and thermal Free Energies -229.617138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2472 3.1147 -0.0009 3.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8235 -29.1273 -29.0905 -6.8690 0.0157 0.0125

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