GENERAL INFO

Title: 000145100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79577
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: -343.187061565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3940 1.1599 -1.0020 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8464 -37.6698 -34.8698 -1.4461 -4.3102 -1.3175

JOB |

Energies

Energy Value Units
SCF Done: -343.187073597 Eh
Zero-point correction 0.092089 Eh
Thermal correction to Energy 0.099076 Eh
Thermal correction to Enthalpy 0.100021 Eh
Thermal correction to Gibbs Free Energy 0.060034 Eh
Sum of electronic and zero-point Energies -343.094985 Eh
Sum of electronic and thermal Energies -343.087997 Eh
Sum of electronic and thermal Enthalpies -343.087053 Eh
Sum of electronic and thermal Free Energies -343.127040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4066 -1.1510 0.9944 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1669 -37.6115 -35.4857 0.9316 4.1808 -1.7451

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