GENERAL INFO

Title: 000089465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58034
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: -534.833605120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8275 0.1448 -1.4612 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9960 -54.8775 -57.3595 3.0567 4.6304 3.6188

JOB |

Energies

Energy Value Units
SCF Done: -534.833589529 Eh
Zero-point correction 0.158616 Eh
Thermal correction to Energy 0.168871 Eh
Thermal correction to Enthalpy 0.169815 Eh
Thermal correction to Gibbs Free Energy 0.123186 Eh
Sum of electronic and zero-point Energies -534.674973 Eh
Sum of electronic and thermal Energies -534.664719 Eh
Sum of electronic and thermal Enthalpies -534.663775 Eh
Sum of electronic and thermal Free Energies -534.710403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 0.1543 1.4565 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5016 -55.0688 -57.6356 -4.1274 4.9151 -3.2034

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