GENERAL INFO

Title: 000086933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 10
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: -1221.18181310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2242 -4.2818 -0.5755 5.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7163 -146.9610 -141.2316 1.9785 -0.4821 -5.7111

JOB |

Energies

Energy Value Units
SCF Done: -1221.18158375 Eh
Zero-point correction 0.347443 Eh
Thermal correction to Energy 0.372275 Eh
Thermal correction to Enthalpy 0.373219 Eh
Thermal correction to Gibbs Free Energy 0.291927 Eh
Sum of electronic and zero-point Energies -1220.834140 Eh
Sum of electronic and thermal Energies -1220.809309 Eh
Sum of electronic and thermal Enthalpies -1220.808365 Eh
Sum of electronic and thermal Free Energies -1220.889657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3188 -4.1195 -1.0369 5.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5579 -145.2482 -142.6110 2.9999 0.8354 -5.9621

Report data Creative Commons License
This HTML file Creative Commons License