GENERAL INFO

Title: 000141483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73323
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: -192.864424456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6111 -0.2766 -0.0001 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0784 -22.1973 -27.2155 -2.8141 0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -192.864420209 Eh
Zero-point correction 0.082229 Eh
Thermal correction to Energy 0.087414 Eh
Thermal correction to Enthalpy 0.088358 Eh
Thermal correction to Gibbs Free Energy 0.055031 Eh
Sum of electronic and zero-point Energies -192.782192 Eh
Sum of electronic and thermal Energies -192.777006 Eh
Sum of electronic and thermal Enthalpies -192.776062 Eh
Sum of electronic and thermal Free Energies -192.809390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6162 -0.2236 -0.0001 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3304 -23.3121 -27.2153 -2.9723 -0.0006 0.0008

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