GENERAL INFO

Title: 000012021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6727
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: -343.174223823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1799 -0.0006 0.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8078 -42.6696 -34.4242 -0.0002 0.0000 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -343.174223822 Eh
Zero-point correction 0.091680 Eh
Thermal correction to Energy 0.099041 Eh
Thermal correction to Enthalpy 0.099985 Eh
Thermal correction to Gibbs Free Energy 0.059979 Eh
Sum of electronic and zero-point Energies -343.082544 Eh
Sum of electronic and thermal Energies -343.075183 Eh
Sum of electronic and thermal Enthalpies -343.074238 Eh
Sum of electronic and thermal Free Energies -343.114244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1799 0.0006 0.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8078 -42.6720 -34.4242 0.0000 0.0000 -0.0005

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