GENERAL INFO

Title: 000066774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39133
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: -343.172137834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4235 0.7710 0.2456 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4085 -37.3582 -34.6268 -0.2308 0.3867 -0.3023

JOB |

Energies

Energy Value Units
SCF Done: -343.172129996 Eh
Zero-point correction 0.091315 Eh
Thermal correction to Energy 0.098622 Eh
Thermal correction to Enthalpy 0.099566 Eh
Thermal correction to Gibbs Free Energy 0.059610 Eh
Sum of electronic and zero-point Energies -343.080815 Eh
Sum of electronic and thermal Energies -343.073508 Eh
Sum of electronic and thermal Enthalpies -343.072564 Eh
Sum of electronic and thermal Free Energies -343.112520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4062 -0.8791 -0.0082 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3657 -37.4482 -34.5581 -0.0956 0.0259 -0.0018

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