GENERAL INFO

Title: 000018610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13405
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: -534.832417667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 -0.2919 0.8076 0.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0871 -61.9181 -62.2185 -6.0138 0.3160 -0.4010

JOB |

Energies

Energy Value Units
SCF Done: -534.832428323 Eh
Zero-point correction 0.154827 Eh
Thermal correction to Energy 0.166828 Eh
Thermal correction to Enthalpy 0.167772 Eh
Thermal correction to Gibbs Free Energy 0.114807 Eh
Sum of electronic and zero-point Energies -534.677602 Eh
Sum of electronic and thermal Energies -534.665601 Eh
Sum of electronic and thermal Enthalpies -534.664656 Eh
Sum of electronic and thermal Free Energies -534.717621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 -0.7800 -0.3597 0.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3869 -62.5063 -62.5862 0.9083 -4.4430 0.1840

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