GENERAL INFO

Title: 000111457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1294.04621979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6198 1.9921 -1.2602 6.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4080 -142.1131 -131.7128 -12.5099 -12.7817 7.0424

JOB |

Energies

Energy Value Units
SCF Done: -1294.04622655 Eh
Zero-point correction 0.309960 Eh
Thermal correction to Energy 0.334695 Eh
Thermal correction to Enthalpy 0.335639 Eh
Thermal correction to Gibbs Free Energy 0.253828 Eh
Sum of electronic and zero-point Energies -1293.736267 Eh
Sum of electronic and thermal Energies -1293.711532 Eh
Sum of electronic and thermal Enthalpies -1293.710588 Eh
Sum of electronic and thermal Free Energies -1293.792399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5628 1.5440 -1.9513 6.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4245 -139.4152 -136.0907 -15.3388 -9.9349 7.5364

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