GENERAL INFO

Title: 000168759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 6
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: -1223.90166696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6528 -0.2210 5.3398 6.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6301 -152.7290 -133.4132 -4.0485 -2.6523 -6.3016

JOB |

Energies

Energy Value Units
SCF Done: -1223.90166815 Eh
Zero-point correction 0.360212 Eh
Thermal correction to Energy 0.383576 Eh
Thermal correction to Enthalpy 0.384520 Eh
Thermal correction to Gibbs Free Energy 0.305815 Eh
Sum of electronic and zero-point Energies -1223.541456 Eh
Sum of electronic and thermal Energies -1223.518092 Eh
Sum of electronic and thermal Enthalpies -1223.517148 Eh
Sum of electronic and thermal Free Energies -1223.595853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2601 3.0928 -4.6592 6.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5806 -139.1577 -150.0911 4.7531 9.5939 -12.6207

Report data Creative Commons License
This HTML file Creative Commons License