GENERAL INFO

Title: 000160595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102008
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: -418.335785747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 1.3426 0.8947 1.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7603 -43.7526 -41.9254 -0.8990 -3.1563 1.7432

JOB |

Energies

Energy Value Units
SCF Done: -418.335792226 Eh
Zero-point correction 0.094743 Eh
Thermal correction to Energy 0.102731 Eh
Thermal correction to Enthalpy 0.103676 Eh
Thermal correction to Gibbs Free Energy 0.062840 Eh
Sum of electronic and zero-point Energies -418.241050 Eh
Sum of electronic and thermal Energies -418.233061 Eh
Sum of electronic and thermal Enthalpies -418.232117 Eh
Sum of electronic and thermal Free Energies -418.272952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 -1.5942 -0.2349 1.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2449 -42.1031 -43.3158 2.4671 2.8555 2.1030

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