GENERAL INFO

Title: 000069037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42822
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: -534.910251459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3651 -1.2529 -1.8230 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4808 -54.5768 -63.3579 -3.7233 0.8472 -3.5695

JOB |

Energies

Energy Value Units
SCF Done: -534.910199222 Eh
Zero-point correction 0.156959 Eh
Thermal correction to Energy 0.168289 Eh
Thermal correction to Enthalpy 0.169233 Eh
Thermal correction to Gibbs Free Energy 0.119198 Eh
Sum of electronic and zero-point Energies -534.753240 Eh
Sum of electronic and thermal Energies -534.741910 Eh
Sum of electronic and thermal Enthalpies -534.740966 Eh
Sum of electronic and thermal Free Energies -534.791001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1812 -1.0753 -1.9589 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8753 -51.2631 -64.4107 -0.8381 -0.1100 -2.4921

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