GENERAL INFO

Title: 000061503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44804
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: -343.180727306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4860 3.0773 0.6512 3.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7708 -41.0615 -37.0036 2.0456 0.0115 -2.4322

JOB |

Energies

Energy Value Units
SCF Done: -343.180725453 Eh
Zero-point correction 0.091023 Eh
Thermal correction to Energy 0.098215 Eh
Thermal correction to Enthalpy 0.099159 Eh
Thermal correction to Gibbs Free Energy 0.059082 Eh
Sum of electronic and zero-point Energies -343.089702 Eh
Sum of electronic and thermal Energies -343.082511 Eh
Sum of electronic and thermal Enthalpies -343.081566 Eh
Sum of electronic and thermal Free Energies -343.121644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2777 3.1912 -0.5351 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6782 -41.7271 -36.8718 -1.1370 0.0321 2.3342

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