GENERAL INFO

Title: 000010423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7603
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: -192.840337741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5742 0.0027 0.0320 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3602 -22.1212 -23.9264 0.0066 0.0077 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -192.840337577 Eh
Zero-point correction 0.085147 Eh
Thermal correction to Energy 0.089282 Eh
Thermal correction to Enthalpy 0.090226 Eh
Thermal correction to Gibbs Free Energy 0.058644 Eh
Sum of electronic and zero-point Energies -192.755191 Eh
Sum of electronic and thermal Energies -192.751055 Eh
Sum of electronic and thermal Enthalpies -192.750111 Eh
Sum of electronic and thermal Free Energies -192.781693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.5739 0.0527 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1212 -28.4746 -23.9276 -0.0002 0.0000 -0.0645

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