GENERAL INFO

Title: 000076020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47561
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: -460.893123869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3884 0.0042 -1.1141 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5858 -50.2466 -54.6622 0.2147 -4.8309 0.1872

JOB |

Energies

Energy Value Units
SCF Done: -460.893154595 Eh
Zero-point correction 0.178039 Eh
Thermal correction to Energy 0.187277 Eh
Thermal correction to Enthalpy 0.188221 Eh
Thermal correction to Gibbs Free Energy 0.143937 Eh
Sum of electronic and zero-point Energies -460.715115 Eh
Sum of electronic and thermal Energies -460.705877 Eh
Sum of electronic and thermal Enthalpies -460.704933 Eh
Sum of electronic and thermal Free Energies -460.749218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3858 -0.0160 1.1149 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5419 -50.2394 -54.6996 0.0048 -4.8042 -0.0175

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