GENERAL INFO

Title: 000149527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 7
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: -1375.25618698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5074 2.0434 0.7586 4.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3711 -173.6318 -159.3822 -32.4072 -2.2381 -3.7020

JOB |

Energies

Energy Value Units
SCF Done: -1375.25616429 Eh
Zero-point correction 0.374419 Eh
Thermal correction to Energy 0.399866 Eh
Thermal correction to Enthalpy 0.400810 Eh
Thermal correction to Gibbs Free Energy 0.319564 Eh
Sum of electronic and zero-point Energies -1374.881745 Eh
Sum of electronic and thermal Energies -1374.856298 Eh
Sum of electronic and thermal Enthalpies -1374.855354 Eh
Sum of electronic and thermal Free Energies -1374.936601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4556 2.0001 1.0486 4.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0203 -171.3784 -160.4791 -31.6024 -5.9220 -4.9865

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