GENERAL INFO

Title: 000192930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114354
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: -534.785287224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6296 -2.1190 -0.1551 2.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0471 -51.8776 -59.3308 -0.9208 5.9835 -0.0835

JOB |

Energies

Energy Value Units
SCF Done: -534.785355290 Eh
Zero-point correction 0.154283 Eh
Thermal correction to Energy 0.165313 Eh
Thermal correction to Enthalpy 0.166257 Eh
Thermal correction to Gibbs Free Energy 0.118505 Eh
Sum of electronic and zero-point Energies -534.631072 Eh
Sum of electronic and thermal Energies -534.620043 Eh
Sum of electronic and thermal Enthalpies -534.619098 Eh
Sum of electronic and thermal Free Energies -534.666850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4887 -2.1690 0.4957 2.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8169 -51.9879 -59.1883 2.9562 5.7492 -1.6913

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