GENERAL INFO

Title: 000070934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -230.907314747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5549 0.7282 -0.0953 1.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0931 -25.4371 -31.2171 -0.1999 -0.1148 0.0745

JOB |

Energies

Energy Value Units
SCF Done: -230.907304430 Eh
Zero-point correction 0.090574 Eh
Thermal correction to Energy 0.095266 Eh
Thermal correction to Enthalpy 0.096210 Eh
Thermal correction to Gibbs Free Energy 0.062531 Eh
Sum of electronic and zero-point Energies -230.816731 Eh
Sum of electronic and thermal Energies -230.812038 Eh
Sum of electronic and thermal Enthalpies -230.811094 Eh
Sum of electronic and thermal Free Energies -230.844773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 1.2937 0.0098 1.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9570 -31.6729 -31.2071 1.6711 0.0069 -0.0137

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