GENERAL INFO

Title: 000178239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104720
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: -456.369705897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6226 -1.7248 -0.2498 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1020 -47.3293 -46.1181 7.0641 -3.1383 1.3876

JOB |

Energies

Energy Value Units
SCF Done: -456.369717401 Eh
Zero-point correction 0.099736 Eh
Thermal correction to Energy 0.107875 Eh
Thermal correction to Enthalpy 0.108819 Eh
Thermal correction to Gibbs Free Energy 0.066073 Eh
Sum of electronic and zero-point Energies -456.269982 Eh
Sum of electronic and thermal Energies -456.261843 Eh
Sum of electronic and thermal Enthalpies -456.260899 Eh
Sum of electronic and thermal Free Energies -456.303645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4751 -1.8970 0.6963 4.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3637 -46.9589 -45.7308 -6.6295 -1.9156 -0.5774

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