GENERAL INFO

Title: 000084152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55051
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: -460.932780943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2649 -0.1990 -0.4045 1.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0064 -63.5963 -53.3939 -11.0734 3.0236 0.4841

JOB |

Energies

Energy Value Units
SCF Done: -460.932771726 Eh
Zero-point correction 0.174698 Eh
Thermal correction to Energy 0.185962 Eh
Thermal correction to Enthalpy 0.186906 Eh
Thermal correction to Gibbs Free Energy 0.137865 Eh
Sum of electronic and zero-point Energies -460.758074 Eh
Sum of electronic and thermal Energies -460.746810 Eh
Sum of electronic and thermal Enthalpies -460.745866 Eh
Sum of electronic and thermal Free Energies -460.794906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2613 -0.3989 0.2307 1.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7363 -67.5630 -53.7023 7.8440 0.7557 -0.8275

Report data Creative Commons License
This HTML file Creative Commons License