GENERAL INFO

Title: 000016239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10883
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: -230.859544127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1333 0.1368 1.0313 1.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0789 -27.9441 -30.8707 -2.5131 -2.1565 -1.1603

JOB |

Energies

Energy Value Units
SCF Done: -230.859546604 Eh
Zero-point correction 0.086554 Eh
Thermal correction to Energy 0.092775 Eh
Thermal correction to Enthalpy 0.093719 Eh
Thermal correction to Gibbs Free Energy 0.057665 Eh
Sum of electronic and zero-point Energies -230.772993 Eh
Sum of electronic and thermal Energies -230.766772 Eh
Sum of electronic and thermal Enthalpies -230.765828 Eh
Sum of electronic and thermal Free Energies -230.801882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1214 -0.1333 1.0446 1.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5492 -28.0288 -31.0327 -2.4272 2.0802 1.1303

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