GENERAL INFO

Title: 000189452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1294.95329382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2390 2.3012 1.1154 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9220 -163.5295 -138.8344 12.3948 3.8944 -1.0108

JOB |

Energies

Energy Value Units
SCF Done: -1294.95328311 Eh
Zero-point correction 0.316353 Eh
Thermal correction to Energy 0.340324 Eh
Thermal correction to Enthalpy 0.341268 Eh
Thermal correction to Gibbs Free Energy 0.263776 Eh
Sum of electronic and zero-point Energies -1294.636930 Eh
Sum of electronic and thermal Energies -1294.612959 Eh
Sum of electronic and thermal Enthalpies -1294.612015 Eh
Sum of electronic and thermal Free Energies -1294.689507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6614 2.9379 -1.1474 4.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9732 -166.4636 -139.0849 -1.7910 2.3960 1.1440

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