GENERAL INFO

Title: 000014749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 13
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: -1826.07320404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1773 -3.8261 1.7561 8.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9861 -208.7242 -192.9101 -10.1507 -27.7026 -6.7631

JOB |

Energies

Energy Value Units
SCF Done: -1826.07315172 Eh
Zero-point correction 0.395956 Eh
Thermal correction to Energy 0.429144 Eh
Thermal correction to Enthalpy 0.430088 Eh
Thermal correction to Gibbs Free Energy 0.329147 Eh
Sum of electronic and zero-point Energies -1825.677195 Eh
Sum of electronic and thermal Energies -1825.644008 Eh
Sum of electronic and thermal Enthalpies -1825.643064 Eh
Sum of electronic and thermal Free Energies -1825.744005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1824 3.7444 1.9048 8.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4829 -209.2886 -192.7568 -11.7033 26.0196 6.1849

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