GENERAL INFO

Title: 000002365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 2
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: -266.819032390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0852 -2.4624 0.0009 4.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4368 -30.2220 -27.0896 0.4835 -0.0001 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -266.819030989 Eh
Zero-point correction 0.066434 Eh
Thermal correction to Energy 0.070865 Eh
Thermal correction to Enthalpy 0.071809 Eh
Thermal correction to Gibbs Free Energy 0.039178 Eh
Sum of electronic and zero-point Energies -266.752597 Eh
Sum of electronic and thermal Energies -266.748166 Eh
Sum of electronic and thermal Enthalpies -266.747222 Eh
Sum of electronic and thermal Free Energies -266.779853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0359 2.5424 -0.0007 4.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9130 -30.3005 -27.0895 -0.2381 -0.0008 0.0014

Report data Creative Commons License
This HTML file Creative Commons License