GENERAL INFO

Title: 000190069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1372.25917071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7365 2.3878 -2.3978 5.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7097 -153.1065 -138.9840 1.6115 -3.0113 8.5030

JOB |

Energies

Energy Value Units
SCF Done: -1372.25908917 Eh
Zero-point correction 0.350388 Eh
Thermal correction to Energy 0.376258 Eh
Thermal correction to Enthalpy 0.377202 Eh
Thermal correction to Gibbs Free Energy 0.291632 Eh
Sum of electronic and zero-point Energies -1371.908701 Eh
Sum of electronic and thermal Energies -1371.882831 Eh
Sum of electronic and thermal Enthalpies -1371.881887 Eh
Sum of electronic and thermal Free Energies -1371.967457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7273 -0.8664 3.2809 5.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3128 -136.2346 -156.2286 2.7751 -4.0854 -4.1562

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