GENERAL INFO

Title: 000008019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 2
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: -269.193982536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6316 -1.6966 1.3925 2.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0993 -31.2213 -29.9564 1.2942 4.4106 -1.5773

JOB |

Energies

Energy Value Units
SCF Done: -269.193978065 Eh
Zero-point correction 0.109916 Eh
Thermal correction to Energy 0.116727 Eh
Thermal correction to Enthalpy 0.117672 Eh
Thermal correction to Gibbs Free Energy 0.079645 Eh
Sum of electronic and zero-point Energies -269.084062 Eh
Sum of electronic and thermal Energies -269.077251 Eh
Sum of electronic and thermal Enthalpies -269.076306 Eh
Sum of electronic and thermal Free Energies -269.114333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 -1.7601 -1.3074 2.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0015 -31.1895 -30.3191 -0.9324 4.5462 1.6230

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