GENERAL INFO

Title: 000073533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1525.66256023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 3.1053 -0.3835 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6523 -171.8825 -167.0123 -15.4480 0.6675 -4.8874

JOB |

Energies

Energy Value Units
SCF Done: -1525.66256810 Eh
Zero-point correction 0.396902 Eh
Thermal correction to Energy 0.425552 Eh
Thermal correction to Enthalpy 0.426497 Eh
Thermal correction to Gibbs Free Energy 0.336263 Eh
Sum of electronic and zero-point Energies -1525.265666 Eh
Sum of electronic and thermal Energies -1525.237016 Eh
Sum of electronic and thermal Enthalpies -1525.236072 Eh
Sum of electronic and thermal Free Energies -1525.326305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0080 2.9194 -1.1648 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3521 -166.3031 -172.7821 13.9113 -7.5300 5.3149

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