GENERAL INFO

Title: 000011671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 3
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: -382.445013309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2382 -2.2348 0.5095 2.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7851 -44.7022 -41.3807 -1.0609 -0.4661 0.9307

JOB |

Energies

Energy Value Units
SCF Done: -382.445012941 Eh
Zero-point correction 0.118483 Eh
Thermal correction to Energy 0.126905 Eh
Thermal correction to Enthalpy 0.127849 Eh
Thermal correction to Gibbs Free Energy 0.085671 Eh
Sum of electronic and zero-point Energies -382.326530 Eh
Sum of electronic and thermal Energies -382.318108 Eh
Sum of electronic and thermal Enthalpies -382.317164 Eh
Sum of electronic and thermal Free Energies -382.359342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2989 -2.2213 0.4071 2.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5810 -44.9551 -41.2357 -1.0438 -0.4016 0.6613

Report data Creative Commons License
This HTML file Creative Commons License