GENERAL INFO

Title: 000107211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85386
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: -460.943409274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0298 -2.2269 -0.5960 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2510 -56.8464 -57.7962 3.7916 -1.6856 -1.3519

JOB |

Energies

Energy Value Units
SCF Done: -460.943388159 Eh
Zero-point correction 0.174421 Eh
Thermal correction to Energy 0.185299 Eh
Thermal correction to Enthalpy 0.186243 Eh
Thermal correction to Gibbs Free Energy 0.138766 Eh
Sum of electronic and zero-point Energies -460.768967 Eh
Sum of electronic and thermal Energies -460.758089 Eh
Sum of electronic and thermal Enthalpies -460.757145 Eh
Sum of electronic and thermal Free Energies -460.804622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 2.2501 0.5001 2.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9689 -57.2656 -57.6443 -3.6785 1.7954 -1.1153

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