GENERAL INFO

Title: 000231974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3
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: -460.906206168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4593 -0.9642 0.2358 1.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3657 -55.9622 -58.0777 5.2068 6.2718 -2.9969

JOB |

Energies

Energy Value Units
SCF Done: -460.906131067 Eh
Zero-point correction 0.178971 Eh
Thermal correction to Energy 0.188221 Eh
Thermal correction to Enthalpy 0.189165 Eh
Thermal correction to Gibbs Free Energy 0.144478 Eh
Sum of electronic and zero-point Energies -460.727160 Eh
Sum of electronic and thermal Energies -460.717910 Eh
Sum of electronic and thermal Enthalpies -460.716966 Eh
Sum of electronic and thermal Free Energies -460.761653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 -0.7866 0.5343 1.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1560 -56.0810 -56.0840 7.1890 5.8478 -2.2719

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