GENERAL INFO

Title: 000029843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1600.65797581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0426 3.3953 5.2123 6.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6379 -194.7502 -185.0703 -10.1250 -26.1382 -9.2007

JOB |

Energies

Energy Value Units
SCF Done: -1600.65797436 Eh
Zero-point correction 0.387718 Eh
Thermal correction to Energy 0.414229 Eh
Thermal correction to Enthalpy 0.415173 Eh
Thermal correction to Gibbs Free Energy 0.332793 Eh
Sum of electronic and zero-point Energies -1600.270257 Eh
Sum of electronic and thermal Energies -1600.243746 Eh
Sum of electronic and thermal Enthalpies -1600.242801 Eh
Sum of electronic and thermal Free Energies -1600.325182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 3.1865 -5.3425 6.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0526 -194.4448 -185.8773 9.4909 -26.7216 10.0929

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