GENERAL INFO

Title: 000123361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 1
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: -192.840204682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 1.5507 0.8216 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0015 -24.1850 -23.8290 -3.7988 -0.0235 -0.2122

JOB |

Energies

Energy Value Units
SCF Done: -192.840204870 Eh
Zero-point correction 0.083730 Eh
Thermal correction to Energy 0.088127 Eh
Thermal correction to Enthalpy 0.089071 Eh
Thermal correction to Gibbs Free Energy 0.057446 Eh
Sum of electronic and zero-point Energies -192.756475 Eh
Sum of electronic and thermal Energies -192.752078 Eh
Sum of electronic and thermal Enthalpies -192.751134 Eh
Sum of electronic and thermal Free Energies -192.782759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5570 1.5649 0.8070 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8833 -24.3173 -23.8496 -3.7745 0.0267 -0.2414

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