GENERAL INFO

Title: 000101781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1638.86768366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1566 -0.6034 -2.1474 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7145 -210.3026 -180.9233 17.0336 -0.5752 5.1212

JOB |

Energies

Energy Value Units
SCF Done: -1638.86752539 Eh
Zero-point correction 0.406220 Eh
Thermal correction to Energy 0.436710 Eh
Thermal correction to Enthalpy 0.437654 Eh
Thermal correction to Gibbs Free Energy 0.342052 Eh
Sum of electronic and zero-point Energies -1638.461305 Eh
Sum of electronic and thermal Energies -1638.430816 Eh
Sum of electronic and thermal Enthalpies -1638.429872 Eh
Sum of electronic and thermal Free Energies -1638.525473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2404 1.0429 1.8758 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6112 -204.4806 -185.7844 -18.1807 4.6817 11.6985

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