GENERAL INFO

Title: 000012356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12820
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: -382.401670991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3924 -2.6259 -0.0228 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4509 -44.9668 -40.9935 -3.4314 0.0469 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -382.401670430 Eh
Zero-point correction 0.119426 Eh
Thermal correction to Energy 0.127934 Eh
Thermal correction to Enthalpy 0.128878 Eh
Thermal correction to Gibbs Free Energy 0.085210 Eh
Sum of electronic and zero-point Energies -382.282244 Eh
Sum of electronic and thermal Energies -382.273737 Eh
Sum of electronic and thermal Enthalpies -382.272793 Eh
Sum of electronic and thermal Free Energies -382.316461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4031 2.6161 0.0141 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9752 -45.0245 -40.9936 3.7632 -0.0481 -0.0075

Report data Creative Commons License
This HTML file Creative Commons License