GENERAL INFO

Title: 000006351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3721
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -117.704674178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4538 -20.4526 -17.9166 0.0009 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -117.704675638 Eh
Zero-point correction 0.080146 Eh
Thermal correction to Energy 0.083554 Eh
Thermal correction to Enthalpy 0.084498 Eh
Thermal correction to Gibbs Free Energy 0.055805 Eh
Sum of electronic and zero-point Energies -117.624529 Eh
Sum of electronic and thermal Energies -117.621122 Eh
Sum of electronic and thermal Enthalpies -117.620178 Eh
Sum of electronic and thermal Free Energies -117.648870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4522 -20.4542 -17.9166 0.0000 0.0001 0.0000

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