GENERAL INFO

Title: 000078033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53421
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: -534.871825122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 4.5000 -0.5735 4.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9101 -55.5355 -62.6512 0.5156 4.2380 -0.5256

JOB |

Energies

Energy Value Units
SCF Done: -534.871807139 Eh
Zero-point correction 0.154619 Eh
Thermal correction to Energy 0.166248 Eh
Thermal correction to Enthalpy 0.167193 Eh
Thermal correction to Gibbs Free Energy 0.117211 Eh
Sum of electronic and zero-point Energies -534.717188 Eh
Sum of electronic and thermal Energies -534.705559 Eh
Sum of electronic and thermal Enthalpies -534.704615 Eh
Sum of electronic and thermal Free Energies -534.754596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0122 4.5376 4.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7803 -62.7935 -56.4821 -4.2763 0.0365 -0.0005

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