GENERAL INFO

Title: 000123114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91572
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: -230.896799896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7054 0.6012 -0.8444 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7226 -29.8558 -28.1529 1.7714 -3.1125 0.8379

JOB |

Energies

Energy Value Units
SCF Done: -230.896803038 Eh
Zero-point correction 0.088925 Eh
Thermal correction to Energy 0.094090 Eh
Thermal correction to Enthalpy 0.095035 Eh
Thermal correction to Gibbs Free Energy 0.060844 Eh
Sum of electronic and zero-point Energies -230.807878 Eh
Sum of electronic and thermal Energies -230.802713 Eh
Sum of electronic and thermal Enthalpies -230.801769 Eh
Sum of electronic and thermal Free Energies -230.835959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8076 0.0078 0.5538 3.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4796 -29.5193 -27.6319 -0.0448 -2.1774 0.0283

Report data Creative Commons License
This HTML file Creative Commons License