GENERAL INFO

Title: 000160749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1601.82598253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0178 -0.1916 0.8014 9.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9558 -192.6132 -203.7826 -8.1376 4.4827 1.8052

JOB |

Energies

Energy Value Units
SCF Done: -1601.82604519 Eh
Zero-point correction 0.409046 Eh
Thermal correction to Energy 0.438020 Eh
Thermal correction to Enthalpy 0.438964 Eh
Thermal correction to Gibbs Free Energy 0.348640 Eh
Sum of electronic and zero-point Energies -1601.416999 Eh
Sum of electronic and thermal Energies -1601.388025 Eh
Sum of electronic and thermal Enthalpies -1601.387081 Eh
Sum of electronic and thermal Free Energies -1601.477405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0131 0.6817 -0.5351 9.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1191 -200.4457 -195.9311 -0.0148 8.6956 5.3980

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