GENERAL INFO

Title: 000177000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106685
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: -1223.86940484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3526 4.7180 -0.7927 4.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3338 -159.8452 -150.3693 11.7764 1.1495 0.9957

JOB |

Energies

Energy Value Units
SCF Done: -1223.86943135 Eh
Zero-point correction 0.355601 Eh
Thermal correction to Energy 0.381408 Eh
Thermal correction to Enthalpy 0.382353 Eh
Thermal correction to Gibbs Free Energy 0.299479 Eh
Sum of electronic and zero-point Energies -1223.513831 Eh
Sum of electronic and thermal Energies -1223.488023 Eh
Sum of electronic and thermal Enthalpies -1223.487079 Eh
Sum of electronic and thermal Free Energies -1223.569952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1982 -4.5972 1.4649 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6928 -159.4673 -150.6057 -9.6649 1.6762 1.7050

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