GENERAL INFO

Title: 000000752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 4
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: -418.319866676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7139 -3.4209 -0.3884 3.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6084 -42.7017 -42.0205 0.7287 2.7100 0.4547

JOB |

Energies

Energy Value Units
SCF Done: -418.319846123 Eh
Zero-point correction 0.095616 Eh
Thermal correction to Energy 0.103736 Eh
Thermal correction to Enthalpy 0.104680 Eh
Thermal correction to Gibbs Free Energy 0.062804 Eh
Sum of electronic and zero-point Energies -418.224230 Eh
Sum of electronic and thermal Energies -418.216110 Eh
Sum of electronic and thermal Enthalpies -418.215166 Eh
Sum of electronic and thermal Free Energies -418.257042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2594 -3.5441 -0.8023 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5572 -42.6304 -42.1829 -0.9451 2.7742 -0.3416

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