GENERAL INFO

Title: 000085303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 7
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: -1261.02669798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0805 -3.4432 -0.8403 3.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7841 -165.6306 -146.3795 2.8493 -26.4121 -1.8620

JOB |

Energies

Energy Value Units
SCF Done: -1261.02668744 Eh
Zero-point correction 0.354074 Eh
Thermal correction to Energy 0.378790 Eh
Thermal correction to Enthalpy 0.379734 Eh
Thermal correction to Gibbs Free Energy 0.296460 Eh
Sum of electronic and zero-point Energies -1260.672613 Eh
Sum of electronic and thermal Energies -1260.647898 Eh
Sum of electronic and thermal Enthalpies -1260.646954 Eh
Sum of electronic and thermal Free Energies -1260.730228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8521 -0.5532 3.5627 3.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1153 -143.1200 -162.6183 -18.7686 -4.7662 8.7685

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