GENERAL INFO

Title: 000196285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118130
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: -534.804372837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 2.1327 1.8591 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1805 -59.9686 -58.0454 2.2029 1.3695 3.4890

JOB |

Energies

Energy Value Units
SCF Done: -534.804371612 Eh
Zero-point correction 0.158594 Eh
Thermal correction to Energy 0.168739 Eh
Thermal correction to Enthalpy 0.169683 Eh
Thermal correction to Gibbs Free Energy 0.122383 Eh
Sum of electronic and zero-point Energies -534.645778 Eh
Sum of electronic and thermal Energies -534.635633 Eh
Sum of electronic and thermal Enthalpies -534.634688 Eh
Sum of electronic and thermal Free Energies -534.681988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3211 2.2581 1.7251 2.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0206 -59.0447 -58.6686 2.7007 1.7190 3.6510

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