GENERAL INFO

Title: 000068077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1298.98005111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6918 4.8772 -0.1196 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7584 -153.2028 -155.1572 6.0205 1.7279 4.5080

JOB |

Energies

Energy Value Units
SCF Done: -1298.98001418 Eh
Zero-point correction 0.359159 Eh
Thermal correction to Energy 0.386422 Eh
Thermal correction to Enthalpy 0.387367 Eh
Thermal correction to Gibbs Free Energy 0.300500 Eh
Sum of electronic and zero-point Energies -1298.620855 Eh
Sum of electronic and thermal Energies -1298.593592 Eh
Sum of electronic and thermal Enthalpies -1298.592648 Eh
Sum of electronic and thermal Free Energies -1298.679514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6822 4.8695 0.3479 5.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5641 -153.5915 -155.5568 -6.3007 0.9719 -4.2904

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