GENERAL INFO

Title: 000006570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3539
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: -230.917329246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6421 2.9892 -0.6705 3.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5172 -32.3510 -31.5141 -2.1771 0.1592 0.5722

JOB |

Energies

Energy Value Units
SCF Done: -230.917335616 Eh
Zero-point correction 0.087433 Eh
Thermal correction to Energy 0.093372 Eh
Thermal correction to Enthalpy 0.094316 Eh
Thermal correction to Gibbs Free Energy 0.058279 Eh
Sum of electronic and zero-point Energies -230.829902 Eh
Sum of electronic and thermal Energies -230.823964 Eh
Sum of electronic and thermal Enthalpies -230.823020 Eh
Sum of electronic and thermal Free Energies -230.859056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 -3.0917 0.0008 3.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2605 -32.8389 -31.3330 -1.6925 0.0036 -0.0033

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