GENERAL INFO

Title: 000007303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4537
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: -341.977746602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9914 0.0007 0.0012 5.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8983 -37.8116 -32.2961 -0.0001 0.0006 0.5079

JOB |

Energies

Energy Value Units
SCF Done: -341.977739805 Eh
Zero-point correction 0.071663 Eh
Thermal correction to Energy 0.076781 Eh
Thermal correction to Enthalpy 0.077725 Eh
Thermal correction to Gibbs Free Energy 0.042968 Eh
Sum of electronic and zero-point Energies -341.906077 Eh
Sum of electronic and thermal Energies -341.900959 Eh
Sum of electronic and thermal Enthalpies -341.900015 Eh
Sum of electronic and thermal Free Energies -341.934772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9915 0.0000 -0.0001 5.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5091 -37.7111 -32.3965 0.0000 -0.0004 0.8954

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