GENERAL INFO

Title: 000282697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O8
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: -1449.03446414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4343 -1.2921 1.9715 2.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6831 -171.4323 -154.0112 4.2342 9.0787 1.5506

JOB |

Energies

Energy Value Units
SCF Done: -1449.03447271 Eh
Zero-point correction 0.353519 Eh
Thermal correction to Energy 0.381452 Eh
Thermal correction to Enthalpy 0.382397 Eh
Thermal correction to Gibbs Free Energy 0.291867 Eh
Sum of electronic and zero-point Energies -1448.680954 Eh
Sum of electronic and thermal Energies -1448.653020 Eh
Sum of electronic and thermal Enthalpies -1448.652076 Eh
Sum of electronic and thermal Free Energies -1448.742606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8675 1.8343 -0.8729 2.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4246 -169.1651 -170.5108 12.4207 3.0773 7.2210

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