GENERAL INFO

Title: 000007923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -378.830110061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7979 -0.0009 4.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8402 -37.1006 -38.0683 -0.0006 0.0019 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -378.830110061 Eh
Zero-point correction 0.052905 Eh
Thermal correction to Energy 0.058307 Eh
Thermal correction to Enthalpy 0.059252 Eh
Thermal correction to Gibbs Free Energy 0.023657 Eh
Sum of electronic and zero-point Energies -378.777205 Eh
Sum of electronic and thermal Energies -378.771803 Eh
Sum of electronic and thermal Enthalpies -378.770859 Eh
Sum of electronic and thermal Free Energies -378.806453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.7979 0.0009 4.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8402 -36.9686 -38.0683 0.0000 -0.0019 -0.0011

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