GENERAL INFO

Title: 000188958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 4
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: -456.371337746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0947 -1.2422 0.8927 2.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8999 -52.1731 -46.1879 -0.1058 -1.2885 -2.2718

JOB |

Energies

Energy Value Units
SCF Done: -456.371340463 Eh
Zero-point correction 0.100075 Eh
Thermal correction to Energy 0.108921 Eh
Thermal correction to Enthalpy 0.109865 Eh
Thermal correction to Gibbs Free Energy 0.065690 Eh
Sum of electronic and zero-point Energies -456.271266 Eh
Sum of electronic and thermal Energies -456.262420 Eh
Sum of electronic and thermal Enthalpies -456.261476 Eh
Sum of electronic and thermal Free Energies -456.305650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1572 1.2322 0.7455 2.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7859 -51.9139 -46.3146 0.1923 1.0286 2.8049

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