GENERAL INFO

Title: 000013385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -340.756962781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9424 -0.0010 -0.0002 4.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0833 -34.3170 -33.7426 -0.0001 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -340.756962783 Eh
Zero-point correction 0.047733 Eh
Thermal correction to Energy 0.052276 Eh
Thermal correction to Enthalpy 0.053220 Eh
Thermal correction to Gibbs Free Energy 0.019920 Eh
Sum of electronic and zero-point Energies -340.709229 Eh
Sum of electronic and thermal Energies -340.704687 Eh
Sum of electronic and thermal Enthalpies -340.703743 Eh
Sum of electronic and thermal Free Energies -340.737043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9424 -0.0001 0.0002 4.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0360 -34.3170 -33.7426 -0.0001 0.0004 -0.0002

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