GENERAL INFO

Title: 000107689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84798
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: -343.188897754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4705 -2.0395 -0.7312 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9049 -37.9104 -36.3106 -0.4469 2.0175 -0.3577

JOB |

Energies

Energy Value Units
SCF Done: -343.188894038 Eh
Zero-point correction 0.091522 Eh
Thermal correction to Energy 0.098447 Eh
Thermal correction to Enthalpy 0.099391 Eh
Thermal correction to Gibbs Free Energy 0.060651 Eh
Sum of electronic and zero-point Energies -343.097372 Eh
Sum of electronic and thermal Energies -343.090447 Eh
Sum of electronic and thermal Enthalpies -343.089503 Eh
Sum of electronic and thermal Free Energies -343.128243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5797 2.0369 0.4611 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8592 -38.0622 -36.0527 0.0755 -1.9193 0.1427

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