GENERAL INFO

Title: 000168008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1679.30908649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9666 -4.6666 -6.2137 8.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0348 -186.0945 -199.1742 -21.6842 -3.3696 -3.6648

JOB |

Energies

Energy Value Units
SCF Done: -1679.30898170 Eh
Zero-point correction 0.453902 Eh
Thermal correction to Energy 0.487160 Eh
Thermal correction to Enthalpy 0.488104 Eh
Thermal correction to Gibbs Free Energy 0.384581 Eh
Sum of electronic and zero-point Energies -1678.855080 Eh
Sum of electronic and thermal Energies -1678.821822 Eh
Sum of electronic and thermal Enthalpies -1678.820878 Eh
Sum of electronic and thermal Free Energies -1678.924401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5908 -7.9018 -0.8932 8.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7569 -197.4588 -191.0922 -15.2762 16.5192 -3.7465

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