GENERAL INFO

Title: 000075269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -341.982120604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3836 -3.5332 0.0031 4.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8176 -37.7688 -32.8664 -3.2087 -0.0057 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -341.982119544 Eh
Zero-point correction 0.067533 Eh
Thermal correction to Energy 0.073482 Eh
Thermal correction to Enthalpy 0.074426 Eh
Thermal correction to Gibbs Free Energy 0.037691 Eh
Sum of electronic and zero-point Energies -341.914586 Eh
Sum of electronic and thermal Energies -341.908638 Eh
Sum of electronic and thermal Enthalpies -341.907693 Eh
Sum of electronic and thermal Free Energies -341.944429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2984 -3.5892 0.0006 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7891 -37.8870 -32.8663 -3.1470 -0.0079 0.0004

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