GENERAL INFO

Title: 000136345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69698
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: -534.847135047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5678 -0.2070 1.5729 2.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5669 -58.1100 -57.5286 1.4236 -2.2932 -2.3790

JOB |

Energies

Energy Value Units
SCF Done: -534.847130134 Eh
Zero-point correction 0.158674 Eh
Thermal correction to Energy 0.168811 Eh
Thermal correction to Enthalpy 0.169755 Eh
Thermal correction to Gibbs Free Energy 0.123968 Eh
Sum of electronic and zero-point Energies -534.688456 Eh
Sum of electronic and thermal Energies -534.678319 Eh
Sum of electronic and thermal Enthalpies -534.677375 Eh
Sum of electronic and thermal Free Energies -534.723162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5984 -0.1972 1.5430 2.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4057 -58.0714 -57.7310 1.7874 -2.4341 -2.4349

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