GENERAL INFO

Title: 000295525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O8
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: -1451.45653645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 3.0736 -0.0564 3.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1540 -179.8711 -148.2417 -0.2870 -14.1630 0.5111

JOB |

Energies

Energy Value Units
SCF Done: -1451.45649035 Eh
Zero-point correction 0.395344 Eh
Thermal correction to Energy 0.426023 Eh
Thermal correction to Enthalpy 0.426967 Eh
Thermal correction to Gibbs Free Energy 0.329524 Eh
Sum of electronic and zero-point Energies -1451.061147 Eh
Sum of electronic and thermal Energies -1451.030467 Eh
Sum of electronic and thermal Enthalpies -1451.029523 Eh
Sum of electronic and thermal Free Energies -1451.126966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0065 3.0738 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1728 -150.2178 -180.3874 8.8065 0.0258 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License