GENERAL INFO

Title: 000009084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.917932182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1935 2.7285 2.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6362 -60.4428 -45.8521 0.0048 0.0060 5.8755

JOB |

Energies

Energy Value Units
SCF Done: -415.917926156 Eh
Zero-point correction 0.048739 Eh
Thermal correction to Energy 0.054489 Eh
Thermal correction to Enthalpy 0.055433 Eh
Thermal correction to Gibbs Free Energy 0.018159 Eh
Sum of electronic and zero-point Energies -415.869187 Eh
Sum of electronic and thermal Energies -415.863437 Eh
Sum of electronic and thermal Enthalpies -415.862493 Eh
Sum of electronic and thermal Free Energies -415.899767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0167 3.0512 3.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6369 -62.4617 -44.0233 0.0006 -0.0040 -0.0211

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