GENERAL INFO

Title: 000192435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1296.34616822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9567 -1.4557 3.2490 8.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8994 -156.2874 -132.6754 -0.3845 2.7131 5.3720

JOB |

Energies

Energy Value Units
SCF Done: -1296.34620574 Eh
Zero-point correction 0.358252 Eh
Thermal correction to Energy 0.382035 Eh
Thermal correction to Enthalpy 0.382979 Eh
Thermal correction to Gibbs Free Energy 0.305897 Eh
Sum of electronic and zero-point Energies -1295.987954 Eh
Sum of electronic and thermal Energies -1295.964170 Eh
Sum of electronic and thermal Enthalpies -1295.963226 Eh
Sum of electronic and thermal Free Energies -1296.040309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9808 1.2611 3.2705 8.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7428 -153.2124 -135.2945 2.0427 -1.8156 -9.4559

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