GENERAL INFO

Title: 000153628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1449.16361826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7243 -1.6138 -3.0485 5.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6016 -177.8110 -169.4089 29.4175 12.7717 1.7677

JOB |

Energies

Energy Value Units
SCF Done: -1449.16362474 Eh
Zero-point correction 0.354439 Eh
Thermal correction to Energy 0.380575 Eh
Thermal correction to Enthalpy 0.381519 Eh
Thermal correction to Gibbs Free Energy 0.297979 Eh
Sum of electronic and zero-point Energies -1448.809185 Eh
Sum of electronic and thermal Energies -1448.783049 Eh
Sum of electronic and thermal Enthalpies -1448.782105 Eh
Sum of electronic and thermal Free Energies -1448.865646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6621 1.6525 3.1028 5.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0421 -176.8281 -169.1901 -29.2561 -12.6443 2.1120

Report data Creative Commons License
This HTML file Creative Commons License