GENERAL INFO

Title: 000299496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188078
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: -1449.18827368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 -3.6447 -2.4191 4.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0244 -152.8296 -184.0548 -3.2500 -11.5355 -1.1590

JOB |

Energies

Energy Value Units
SCF Done: -1449.18825838 Eh
Zero-point correction 0.350646 Eh
Thermal correction to Energy 0.380225 Eh
Thermal correction to Enthalpy 0.381169 Eh
Thermal correction to Gibbs Free Energy 0.285147 Eh
Sum of electronic and zero-point Energies -1448.837612 Eh
Sum of electronic and thermal Energies -1448.808033 Eh
Sum of electronic and thermal Enthalpies -1448.807089 Eh
Sum of electronic and thermal Free Energies -1448.903112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1408 -3.7795 -2.2009 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1402 -152.2660 -183.7529 -4.0011 -11.3727 -2.6227

Report data Creative Commons License
This HTML file Creative Commons License