GENERAL INFO

Title: 000012991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10371
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: -230.860986002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -1.8350 -0.0103 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6093 -31.7030 -30.8436 4.6538 -0.0215 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -230.860985486 Eh
Zero-point correction 0.086613 Eh
Thermal correction to Energy 0.092560 Eh
Thermal correction to Enthalpy 0.093504 Eh
Thermal correction to Gibbs Free Energy 0.057604 Eh
Sum of electronic and zero-point Energies -230.774372 Eh
Sum of electronic and thermal Energies -230.768426 Eh
Sum of electronic and thermal Enthalpies -230.767481 Eh
Sum of electronic and thermal Free Energies -230.803382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1458 1.8333 -0.0122 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5129 -31.7578 -30.8436 4.3408 0.0244 0.0051

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