GENERAL INFO

Title: 000012027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6721
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: -534.909912729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1380 -1.0518 -1.6893 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0249 -54.4931 -62.4932 -4.0196 0.8352 -0.8077

JOB |

Energies

Energy Value Units
SCF Done: -534.909942427 Eh
Zero-point correction 0.157512 Eh
Thermal correction to Energy 0.168811 Eh
Thermal correction to Enthalpy 0.169756 Eh
Thermal correction to Gibbs Free Energy 0.119193 Eh
Sum of electronic and zero-point Energies -534.752430 Eh
Sum of electronic and thermal Energies -534.741131 Eh
Sum of electronic and thermal Enthalpies -534.740187 Eh
Sum of electronic and thermal Free Energies -534.790749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 1.1827 -1.5771 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6560 -55.4697 -62.9119 -4.1353 -0.0780 0.3493

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