GENERAL INFO

Title: 000160711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1563.74355954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0108 6.6963 -0.3755 7.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9765 -177.5290 -186.0988 -0.5377 2.4447 3.1707

JOB |

Energies

Energy Value Units
SCF Done: -1563.74356696 Eh
Zero-point correction 0.403296 Eh
Thermal correction to Energy 0.432374 Eh
Thermal correction to Enthalpy 0.433318 Eh
Thermal correction to Gibbs Free Energy 0.342263 Eh
Sum of electronic and zero-point Energies -1563.340271 Eh
Sum of electronic and thermal Energies -1563.311193 Eh
Sum of electronic and thermal Enthalpies -1563.310249 Eh
Sum of electronic and thermal Free Energies -1563.401304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0844 -6.5316 1.3134 7.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2033 -176.9851 -186.7022 1.6368 -2.9124 1.6756

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