GENERAL INFO

Title: 000001064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 6
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: -724.430211829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3207 1.0888 -1.4648 2.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4066 -66.3843 -82.0428 10.8518 3.7124 0.8793

JOB |

Energies

Energy Value Units
SCF Done: -724.430269133 Eh
Zero-point correction 0.195450 Eh
Thermal correction to Energy 0.208659 Eh
Thermal correction to Enthalpy 0.209603 Eh
Thermal correction to Gibbs Free Energy 0.156676 Eh
Sum of electronic and zero-point Energies -724.234819 Eh
Sum of electronic and thermal Energies -724.221610 Eh
Sum of electronic and thermal Enthalpies -724.220666 Eh
Sum of electronic and thermal Free Energies -724.273593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3980 1.3413 -1.0797 2.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3305 -67.3143 -82.0967 10.4828 5.1493 2.2735

Report data Creative Commons License
This HTML file Creative Commons License