GENERAL INFO

Title: 000007858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5776
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: -192.850570180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7446 -0.3165 -0.7972 1.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6205 -23.5378 -23.4383 -0.1703 0.8490 0.2359

JOB |

Energies

Energy Value Units
SCF Done: -192.850577690 Eh
Zero-point correction 0.083016 Eh
Thermal correction to Energy 0.088009 Eh
Thermal correction to Enthalpy 0.088953 Eh
Thermal correction to Gibbs Free Energy 0.055797 Eh
Sum of electronic and zero-point Energies -192.767562 Eh
Sum of electronic and thermal Energies -192.762568 Eh
Sum of electronic and thermal Enthalpies -192.761624 Eh
Sum of electronic and thermal Free Energies -192.794780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7446 0.1397 -0.8464 1.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4365 -23.7272 -23.3136 -0.6195 0.6547 0.0907

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