GENERAL INFO

Title: 000073642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1375.36877966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 -3.8092 -1.4498 4.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3792 -142.8809 -167.6977 -14.4634 -5.2723 6.2557

JOB |

Energies

Energy Value Units
SCF Done: -1375.36880353 Eh
Zero-point correction 0.387894 Eh
Thermal correction to Energy 0.414966 Eh
Thermal correction to Enthalpy 0.415910 Eh
Thermal correction to Gibbs Free Energy 0.329745 Eh
Sum of electronic and zero-point Energies -1374.980909 Eh
Sum of electronic and thermal Energies -1374.953838 Eh
Sum of electronic and thermal Enthalpies -1374.952893 Eh
Sum of electronic and thermal Free Energies -1375.039058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9795 -3.8531 -1.2900 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4935 -142.4954 -168.4413 -13.7742 -4.3993 4.7433

Report data Creative Commons License
This HTML file Creative Commons License