GENERAL INFO

Title: 000002363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 8
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: -1451.45500854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4292 -5.1360 -3.0698 6.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9844 -180.5071 -169.3765 -11.9707 1.0255 -16.2409

JOB |

Energies

Energy Value Units
SCF Done: -1451.45497361 Eh
Zero-point correction 0.400877 Eh
Thermal correction to Energy 0.429048 Eh
Thermal correction to Enthalpy 0.429992 Eh
Thermal correction to Gibbs Free Energy 0.340672 Eh
Sum of electronic and zero-point Energies -1451.054097 Eh
Sum of electronic and thermal Energies -1451.025926 Eh
Sum of electronic and thermal Enthalpies -1451.024982 Eh
Sum of electronic and thermal Free Energies -1451.114302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6400 -4.8053 -3.4733 6.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5212 -176.6226 -172.9719 -13.2016 -1.5403 -16.6894

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