GENERAL INFO

Title: 000146261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78777
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: -192.837793475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2535 2.2051 0.4057 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2242 -26.5148 -23.4045 2.9381 0.0221 -0.6247

JOB |

Energies

Energy Value Units
SCF Done: -192.837798453 Eh
Zero-point correction 0.083282 Eh
Thermal correction to Energy 0.087831 Eh
Thermal correction to Enthalpy 0.088775 Eh
Thermal correction to Gibbs Free Energy 0.056764 Eh
Sum of electronic and zero-point Energies -192.754516 Eh
Sum of electronic and thermal Energies -192.749968 Eh
Sum of electronic and thermal Enthalpies -192.749023 Eh
Sum of electronic and thermal Free Energies -192.781035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1854 -2.1468 0.7644 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1849 -26.4860 -23.6753 2.9475 -0.4748 1.1617

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