GENERAL INFO

Title: 000188289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117917
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: -1225.07272032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1136 1.7470 5.6093 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6585 -170.4366 -147.5581 10.5096 -10.8395 1.8809

JOB |

Energies

Energy Value Units
SCF Done: -1225.07259016 Eh
Zero-point correction 0.383017 Eh
Thermal correction to Energy 0.405330 Eh
Thermal correction to Enthalpy 0.406274 Eh
Thermal correction to Gibbs Free Energy 0.332526 Eh
Sum of electronic and zero-point Energies -1224.689574 Eh
Sum of electronic and thermal Energies -1224.667260 Eh
Sum of electronic and thermal Enthalpies -1224.666316 Eh
Sum of electronic and thermal Free Energies -1224.740064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1964 -1.2504 5.7235 5.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3521 -170.8380 -147.5311 11.3749 9.5786 -0.3820

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