GENERAL INFO

Title: 000001287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1674.57923538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 6.0920 2.1144 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9414 -188.3347 -181.7574 4.7792 -5.6448 -8.5890

JOB |

Energies

Energy Value Units
SCF Done: -1674.57926459 Eh
Zero-point correction 0.366373 Eh
Thermal correction to Energy 0.396647 Eh
Thermal correction to Enthalpy 0.397591 Eh
Thermal correction to Gibbs Free Energy 0.305412 Eh
Sum of electronic and zero-point Energies -1674.212892 Eh
Sum of electronic and thermal Energies -1674.182618 Eh
Sum of electronic and thermal Enthalpies -1674.181674 Eh
Sum of electronic and thermal Free Energies -1674.273852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2826 -5.8188 2.4761 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7327 -187.8315 -182.7231 -3.8709 7.0444 7.8972

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