GENERAL INFO

Title: 000119205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1225.11473431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9600 -0.5630 2.8709 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8517 -148.5848 -150.8368 1.3816 8.1870 -16.2090

JOB |

Energies

Energy Value Units
SCF Done: -1225.11468709 Eh
Zero-point correction 0.381593 Eh
Thermal correction to Energy 0.406315 Eh
Thermal correction to Enthalpy 0.407259 Eh
Thermal correction to Gibbs Free Energy 0.326917 Eh
Sum of electronic and zero-point Energies -1224.733094 Eh
Sum of electronic and thermal Energies -1224.708373 Eh
Sum of electronic and thermal Enthalpies -1224.707428 Eh
Sum of electronic and thermal Free Energies -1224.787770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5174 0.2362 -3.4366 4.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2780 -163.1174 -139.3122 -1.0820 16.3459 0.1832

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