GENERAL INFO

Title: 000012251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -343.163330764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7329 3.1184 0.0429 3.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5082 -41.5001 -34.9283 -0.9157 -0.0407 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -343.163330714 Eh
Zero-point correction 0.091177 Eh
Thermal correction to Energy 0.098249 Eh
Thermal correction to Enthalpy 0.099194 Eh
Thermal correction to Gibbs Free Energy 0.059384 Eh
Sum of electronic and zero-point Energies -343.072154 Eh
Sum of electronic and thermal Energies -343.065081 Eh
Sum of electronic and thermal Enthalpies -343.064137 Eh
Sum of electronic and thermal Free Energies -343.103946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 -3.1141 0.0279 3.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5799 -41.7735 -34.9282 -0.6135 0.0306 -0.0073

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