GENERAL INFO

Title: 000170748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102239
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: -460.944102724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 1.8803 1.2386 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1823 -57.1439 -55.3836 -2.3210 0.8324 -2.7333

JOB |

Energies

Energy Value Units
SCF Done: -460.944089322 Eh
Zero-point correction 0.175266 Eh
Thermal correction to Energy 0.186224 Eh
Thermal correction to Enthalpy 0.187168 Eh
Thermal correction to Gibbs Free Energy 0.137396 Eh
Sum of electronic and zero-point Energies -460.768823 Eh
Sum of electronic and thermal Energies -460.757865 Eh
Sum of electronic and thermal Enthalpies -460.756921 Eh
Sum of electronic and thermal Free Energies -460.806694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1377 1.1049 -1.9802 2.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3092 -54.5406 -58.0720 2.4227 -0.4421 2.2825

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