GENERAL INFO

Title: 000092209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60162
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: -382.418967577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9250 -2.7902 1.4096 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3589 -46.1858 -43.2881 -0.5072 -0.0908 3.6264

JOB |

Energies

Energy Value Units
SCF Done: -382.418966839 Eh
Zero-point correction 0.118768 Eh
Thermal correction to Energy 0.127308 Eh
Thermal correction to Enthalpy 0.128252 Eh
Thermal correction to Gibbs Free Energy 0.084675 Eh
Sum of electronic and zero-point Energies -382.300199 Eh
Sum of electronic and thermal Energies -382.291659 Eh
Sum of electronic and thermal Enthalpies -382.290715 Eh
Sum of electronic and thermal Free Energies -382.334292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8632 2.7333 -1.5531 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4667 -46.1785 -43.6319 0.3941 -0.0662 3.8076

Report data Creative Commons License
This HTML file Creative Commons License