GENERAL INFO

Title: 000161110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 2
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: -267.990150196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 0.0002 0.0000 0.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1242 -31.9047 -28.1265 -0.0012 -0.0012 -4.8633

JOB |

Energies

Energy Value Units
SCF Done: -267.990150227 Eh
Zero-point correction 0.087624 Eh
Thermal correction to Energy 0.092861 Eh
Thermal correction to Enthalpy 0.093806 Eh
Thermal correction to Gibbs Free Energy 0.059931 Eh
Sum of electronic and zero-point Energies -267.902526 Eh
Sum of electronic and thermal Energies -267.897289 Eh
Sum of electronic and thermal Enthalpies -267.896345 Eh
Sum of electronic and thermal Free Energies -267.930219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 -0.0002 0.0000 0.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1167 -31.9128 -28.1184 0.0003 0.0006 -4.8602

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