GENERAL INFO

Title: 000008252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -117.717741472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4785 0.0949 0.0000 0.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4936 -18.3079 -21.8527 0.0924 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.717749659 Eh
Zero-point correction 0.078281 Eh
Thermal correction to Energy 0.082423 Eh
Thermal correction to Enthalpy 0.083367 Eh
Thermal correction to Gibbs Free Energy 0.053186 Eh
Sum of electronic and zero-point Energies -117.639469 Eh
Sum of electronic and thermal Energies -117.635326 Eh
Sum of electronic and thermal Enthalpies -117.634382 Eh
Sum of electronic and thermal Free Energies -117.664564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4865 -0.0335 0.0000 0.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4797 -18.3697 -21.8530 -0.1467 0.0000 0.0000

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