GENERAL INFO

Title: 000119269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92937
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: -1223.92872919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5098 3.2255 2.4008 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7378 -153.8350 -147.3399 -22.3613 -23.1309 3.3221

JOB |

Energies

Energy Value Units
SCF Done: -1223.92870575 Eh
Zero-point correction 0.356062 Eh
Thermal correction to Energy 0.379956 Eh
Thermal correction to Enthalpy 0.380900 Eh
Thermal correction to Gibbs Free Energy 0.302444 Eh
Sum of electronic and zero-point Energies -1223.572644 Eh
Sum of electronic and thermal Energies -1223.548750 Eh
Sum of electronic and thermal Enthalpies -1223.547806 Eh
Sum of electronic and thermal Free Energies -1223.626262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4837 -3.5743 1.8624 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9194 -152.4677 -148.6521 -26.0444 19.2969 -4.2129

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