GENERAL INFO

Title: 000194305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1295.16922075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8428 -0.6853 1.3322 4.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5216 -143.2690 -146.7441 -22.7623 -29.5091 5.4666

JOB |

Energies

Energy Value Units
SCF Done: -1295.16917194 Eh
Zero-point correction 0.334507 Eh
Thermal correction to Energy 0.358102 Eh
Thermal correction to Enthalpy 0.359046 Eh
Thermal correction to Gibbs Free Energy 0.280806 Eh
Sum of electronic and zero-point Energies -1294.834665 Eh
Sum of electronic and thermal Energies -1294.811070 Eh
Sum of electronic and thermal Enthalpies -1294.810125 Eh
Sum of electronic and thermal Free Energies -1294.888366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7187 1.2693 1.2547 4.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0336 -132.7041 -148.7264 -36.9060 4.8448 -4.9012

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