GENERAL INFO

Title: 000074406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -494.446126335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4669 -2.8251 0.0816 3.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9091 -59.9748 -51.3236 1.0698 -1.4630 1.6086

JOB |

Energies

Energy Value Units
SCF Done: -494.446123635 Eh
Zero-point correction 0.106374 Eh
Thermal correction to Energy 0.115819 Eh
Thermal correction to Enthalpy 0.116763 Eh
Thermal correction to Gibbs Free Energy 0.069699 Eh
Sum of electronic and zero-point Energies -494.339750 Eh
Sum of electronic and thermal Energies -494.330305 Eh
Sum of electronic and thermal Enthalpies -494.329361 Eh
Sum of electronic and thermal Free Energies -494.376424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4049 -2.8464 0.2530 3.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9216 -60.2979 -51.1128 -0.8394 -1.0224 -0.4505

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