GENERAL INFO

Title: 000167639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103389
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: -1223.99295004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3042 -3.1131 -1.1910 5.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9901 -146.9748 -152.7403 -18.7141 -4.3090 1.7779

JOB |

Energies

Energy Value Units
SCF Done: -1223.99294503 Eh
Zero-point correction 0.357142 Eh
Thermal correction to Energy 0.381007 Eh
Thermal correction to Enthalpy 0.381951 Eh
Thermal correction to Gibbs Free Energy 0.306272 Eh
Sum of electronic and zero-point Energies -1223.635803 Eh
Sum of electronic and thermal Energies -1223.611938 Eh
Sum of electronic and thermal Enthalpies -1223.610994 Eh
Sum of electronic and thermal Free Energies -1223.686673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1779 -3.2176 -1.3518 5.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1672 -148.9497 -153.0364 -19.1077 -4.7535 0.9737

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