GENERAL INFO

Title: 000185053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1489.95901198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 0.5471 -1.2420 1.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8757 -169.0249 -171.8684 -4.4488 -6.1360 -0.5967

JOB |

Energies

Energy Value Units
SCF Done: -1489.95890844 Eh
Zero-point correction 0.435736 Eh
Thermal correction to Energy 0.465178 Eh
Thermal correction to Enthalpy 0.466122 Eh
Thermal correction to Gibbs Free Energy 0.373819 Eh
Sum of electronic and zero-point Energies -1489.523173 Eh
Sum of electronic and thermal Energies -1489.493730 Eh
Sum of electronic and thermal Enthalpies -1489.492786 Eh
Sum of electronic and thermal Free Energies -1489.585089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3455 0.3344 1.2719 1.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4382 -172.0233 -171.0681 0.8090 -5.1839 3.7025

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