GENERAL INFO

Title: 000099937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63111
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: -534.840572298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.0750 -2.6673 2.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6422 -67.2935 -61.5874 0.2093 -0.0147 0.1990

JOB |

Energies

Energy Value Units
SCF Done: -534.840578835 Eh
Zero-point correction 0.159634 Eh
Thermal correction to Energy 0.169203 Eh
Thermal correction to Enthalpy 0.170148 Eh
Thermal correction to Gibbs Free Energy 0.125046 Eh
Sum of electronic and zero-point Energies -534.680945 Eh
Sum of electronic and thermal Energies -534.671375 Eh
Sum of electronic and thermal Enthalpies -534.670431 Eh
Sum of electronic and thermal Free Energies -534.715533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.0366 2.6681 2.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6406 -67.3016 -61.5906 -0.0269 0.0008 0.0413

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