GENERAL INFO

Title: 000091435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -342.653566029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0275 0.8786 -0.7117 3.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8913 -46.3120 -38.5130 -5.2495 -0.1987 2.7300

JOB |

Energies

Energy Value Units
SCF Done: -342.653580187 Eh
Zero-point correction 0.079240 Eh
Thermal correction to Energy 0.085424 Eh
Thermal correction to Enthalpy 0.086368 Eh
Thermal correction to Gibbs Free Energy 0.049331 Eh
Sum of electronic and zero-point Energies -342.574341 Eh
Sum of electronic and thermal Energies -342.568156 Eh
Sum of electronic and thermal Enthalpies -342.567212 Eh
Sum of electronic and thermal Free Energies -342.604250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7729 -1.0431 -0.1825 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0589 -46.9987 -37.6814 -4.8475 1.2958 -0.6447

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