GENERAL INFO

Title: 000170297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 3
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: -382.396464342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9051 1.3734 -0.4426 3.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8344 -45.4774 -38.0829 -5.2695 4.1176 1.0062

JOB |

Energies

Energy Value Units
SCF Done: -382.396483406 Eh
Zero-point correction 0.119732 Eh
Thermal correction to Energy 0.127877 Eh
Thermal correction to Enthalpy 0.128821 Eh
Thermal correction to Gibbs Free Energy 0.087113 Eh
Sum of electronic and zero-point Energies -382.276751 Eh
Sum of electronic and thermal Energies -382.268607 Eh
Sum of electronic and thermal Enthalpies -382.267663 Eh
Sum of electronic and thermal Free Energies -382.309371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8411 -1.4782 -0.5149 3.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6331 -44.9762 -38.8680 -3.8492 -5.2630 -1.9108

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