GENERAL INFO

Title: 000000751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1373
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: -343.146130431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9625 -0.0801 -1.8098 2.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4734 -41.3914 -32.0784 1.5948 -2.4102 1.5025

JOB |

Energies

Energy Value Units
SCF Done: -343.146131740 Eh
Zero-point correction 0.091046 Eh
Thermal correction to Energy 0.098002 Eh
Thermal correction to Enthalpy 0.098946 Eh
Thermal correction to Gibbs Free Energy 0.060306 Eh
Sum of electronic and zero-point Energies -343.055086 Eh
Sum of electronic and thermal Energies -343.048130 Eh
Sum of electronic and thermal Enthalpies -343.047186 Eh
Sum of electronic and thermal Free Energies -343.085825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1409 0.0208 1.5965 2.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6152 -40.7535 -32.8288 -1.3402 -3.2846 -2.1253

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