GENERAL INFO

Title: 000077199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.940009238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0949 -1.9354 2.8702 3.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7661 -47.0522 -61.9144 0.1908 -0.2436 6.1332

JOB |

Energies

Energy Value Units
SCF Done: -460.940000864 Eh
Zero-point correction 0.174275 Eh
Thermal correction to Energy 0.185466 Eh
Thermal correction to Enthalpy 0.186410 Eh
Thermal correction to Gibbs Free Energy 0.137914 Eh
Sum of electronic and zero-point Energies -460.765726 Eh
Sum of electronic and thermal Energies -460.754535 Eh
Sum of electronic and thermal Enthalpies -460.753590 Eh
Sum of electronic and thermal Free Energies -460.802087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 -1.7992 -2.9588 3.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7595 -46.7020 -62.3348 -0.0006 -0.0692 -5.5334

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