GENERAL INFO

Title: 000278506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4
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: -534.892911352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6927 -2.2654 0.5302 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6889 -62.6415 -58.2255 -5.3053 5.5127 0.4539

JOB |

Energies

Energy Value Units
SCF Done: -534.892902375 Eh
Zero-point correction 0.156754 Eh
Thermal correction to Energy 0.168667 Eh
Thermal correction to Enthalpy 0.169611 Eh
Thermal correction to Gibbs Free Energy 0.116076 Eh
Sum of electronic and zero-point Energies -534.736148 Eh
Sum of electronic and thermal Energies -534.724235 Eh
Sum of electronic and thermal Enthalpies -534.723291 Eh
Sum of electronic and thermal Free Energies -534.776826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7355 1.2699 -1.9111 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1120 -58.4234 -62.2479 -7.0695 3.4404 1.5727

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