GENERAL INFO

Title: 000160514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 11
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: -1297.55526034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2604 -3.5948 -0.7376 6.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5984 -146.1534 -136.4443 2.2576 -4.6449 6.1726

JOB |

Energies

Energy Value Units
SCF Done: -1297.55528838 Eh
Zero-point correction 0.378635 Eh
Thermal correction to Energy 0.404249 Eh
Thermal correction to Enthalpy 0.405193 Eh
Thermal correction to Gibbs Free Energy 0.323477 Eh
Sum of electronic and zero-point Energies -1297.176653 Eh
Sum of electronic and thermal Energies -1297.151039 Eh
Sum of electronic and thermal Enthalpies -1297.150095 Eh
Sum of electronic and thermal Free Energies -1297.231811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9742 2.0860 -1.0478 6.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1900 -144.9558 -135.8854 2.1304 5.3310 -4.6382

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