GENERAL INFO

Title: 000003776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1717
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: -194.081777092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.7638 -1.0929 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5905 -29.5332 -23.7189 0.0007 0.0010 -2.7012

JOB |

Energies

Energy Value Units
SCF Done: -194.081775313 Eh
Zero-point correction 0.105538 Eh
Thermal correction to Energy 0.111089 Eh
Thermal correction to Enthalpy 0.112033 Eh
Thermal correction to Gibbs Free Energy 0.078026 Eh
Sum of electronic and zero-point Energies -193.976237 Eh
Sum of electronic and thermal Energies -193.970686 Eh
Sum of electronic and thermal Enthalpies -193.969742 Eh
Sum of electronic and thermal Free Energies -194.003750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.7465 1.1204 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5905 -29.5285 -23.8856 0.0002 0.0002 2.8798

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