GENERAL INFO

Title: 000000670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -343.155438082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8828 0.0007 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2372 -31.9215 -34.7057 -0.0005 -0.4679 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -343.155437501 Eh
Zero-point correction 0.090483 Eh
Thermal correction to Energy 0.097632 Eh
Thermal correction to Enthalpy 0.098577 Eh
Thermal correction to Gibbs Free Energy 0.058952 Eh
Sum of electronic and zero-point Energies -343.064955 Eh
Sum of electronic and thermal Energies -343.057805 Eh
Sum of electronic and thermal Enthalpies -343.056861 Eh
Sum of electronic and thermal Free Energies -343.096486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8828 0.0001 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1830 -32.2341 -34.7598 0.0000 1.0533 -0.0005

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