GENERAL INFO

Title: 000140164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -194.063554368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 -1.6743 0.0000 1.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6784 -27.0615 -26.2248 0.3175 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -194.063553730 Eh
Zero-point correction 0.105590 Eh
Thermal correction to Energy 0.111260 Eh
Thermal correction to Enthalpy 0.112205 Eh
Thermal correction to Gibbs Free Energy 0.077625 Eh
Sum of electronic and zero-point Energies -193.957963 Eh
Sum of electronic and thermal Energies -193.952293 Eh
Sum of electronic and thermal Enthalpies -193.951349 Eh
Sum of electronic and thermal Free Energies -193.985929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2982 1.6689 0.0000 1.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6694 -27.1733 -26.2248 -0.2192 0.0000 0.0000

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