GENERAL INFO

Title: 000195713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1715.02885333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9124 2.5356 0.7243 6.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3221 -192.5467 -192.1462 17.8087 -20.6995 7.7420

JOB |

Energies

Energy Value Units
SCF Done: -1715.02883997 Eh
Zero-point correction 0.417091 Eh
Thermal correction to Energy 0.449683 Eh
Thermal correction to Enthalpy 0.450627 Eh
Thermal correction to Gibbs Free Energy 0.348341 Eh
Sum of electronic and zero-point Energies -1714.611749 Eh
Sum of electronic and thermal Energies -1714.579157 Eh
Sum of electronic and thermal Enthalpies -1714.578213 Eh
Sum of electronic and thermal Free Energies -1714.680499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1931 1.8705 0.2507 6.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9266 -193.2476 -190.8931 -13.3951 -23.1939 -9.1015

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