GENERAL INFO

Title: 000007946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5695
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: -460.922974782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3225 1.1742 0.6929 2.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1962 -52.9828 -54.5592 5.7309 -6.2094 1.0011

JOB |

Energies

Energy Value Units
SCF Done: -460.922981555 Eh
Zero-point correction 0.174085 Eh
Thermal correction to Energy 0.185710 Eh
Thermal correction to Enthalpy 0.186654 Eh
Thermal correction to Gibbs Free Energy 0.134258 Eh
Sum of electronic and zero-point Energies -460.748897 Eh
Sum of electronic and thermal Energies -460.737272 Eh
Sum of electronic and thermal Enthalpies -460.736328 Eh
Sum of electronic and thermal Free Energies -460.788724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2434 -1.3173 -0.6967 2.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6288 -53.2963 -54.1976 -5.3323 6.5940 0.9119

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