GENERAL INFO

Title: 000091239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -534.840329055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 1.6892 3.7908 4.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4931 -62.4499 -55.4171 7.2304 3.6375 3.2758

JOB |

Energies

Energy Value Units
SCF Done: -534.840355200 Eh
Zero-point correction 0.157671 Eh
Thermal correction to Energy 0.167930 Eh
Thermal correction to Enthalpy 0.168875 Eh
Thermal correction to Gibbs Free Energy 0.122185 Eh
Sum of electronic and zero-point Energies -534.682685 Eh
Sum of electronic and thermal Energies -534.672425 Eh
Sum of electronic and thermal Enthalpies -534.671481 Eh
Sum of electronic and thermal Free Energies -534.718170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1691 1.8668 -3.8439 4.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3197 -63.6108 -55.5658 -7.4969 4.2503 -2.8218

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