GENERAL INFO

Title: 000123248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91467
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: -230.899321007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2750 2.6084 -0.8280 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9142 -29.9019 -29.7968 -4.9808 1.0177 -0.9345

JOB |

Energies

Energy Value Units
SCF Done: -230.899321463 Eh
Zero-point correction 0.086909 Eh
Thermal correction to Energy 0.092853 Eh
Thermal correction to Enthalpy 0.093797 Eh
Thermal correction to Gibbs Free Energy 0.057265 Eh
Sum of electronic and zero-point Energies -230.812412 Eh
Sum of electronic and thermal Energies -230.806468 Eh
Sum of electronic and thermal Enthalpies -230.805524 Eh
Sum of electronic and thermal Free Energies -230.842056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2294 2.7443 0.2697 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5820 -29.4506 -30.6285 -4.9062 -1.0873 -1.3377

Report data Creative Commons License
This HTML file Creative Commons License