GENERAL INFO

Title: 000021483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -266.802063827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0736 -3.0349 0.0008 5.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6920 -26.1039 -30.5608 -3.8283 -0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -266.802064169 Eh
Zero-point correction 0.064332 Eh
Thermal correction to Energy 0.069746 Eh
Thermal correction to Enthalpy 0.070691 Eh
Thermal correction to Gibbs Free Energy 0.036150 Eh
Sum of electronic and zero-point Energies -266.737732 Eh
Sum of electronic and thermal Energies -266.732318 Eh
Sum of electronic and thermal Enthalpies -266.731374 Eh
Sum of electronic and thermal Free Energies -266.765914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1314 2.9360 0.0000 5.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3049 -26.4427 -30.5609 3.5505 0.0015 0.0006

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