GENERAL INFO

Title: 000070205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47284
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: -341.956086671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2499 -0.0664 0.0004 2.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2483 -39.7245 -32.8194 8.2393 -0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -341.956085668 Eh
Zero-point correction 0.068182 Eh
Thermal correction to Energy 0.074894 Eh
Thermal correction to Enthalpy 0.075839 Eh
Thermal correction to Gibbs Free Energy 0.037209 Eh
Sum of electronic and zero-point Energies -341.887904 Eh
Sum of electronic and thermal Energies -341.881191 Eh
Sum of electronic and thermal Enthalpies -341.880247 Eh
Sum of electronic and thermal Free Energies -341.918877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2423 0.1968 -0.0004 2.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6034 -40.6386 -32.8193 -7.6360 0.0018 0.0004

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