GENERAL INFO

Title: 000220995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O6
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: -1223.92110672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0858 -1.0362 0.7565 2.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4248 -175.7970 -150.5930 -32.7762 -24.6442 5.3145

JOB |

Energies

Energy Value Units
SCF Done: -1223.92114356 Eh
Zero-point correction 0.360835 Eh
Thermal correction to Energy 0.384279 Eh
Thermal correction to Enthalpy 0.385223 Eh
Thermal correction to Gibbs Free Energy 0.307126 Eh
Sum of electronic and zero-point Energies -1223.560309 Eh
Sum of electronic and thermal Energies -1223.536865 Eh
Sum of electronic and thermal Enthalpies -1223.535921 Eh
Sum of electronic and thermal Free Energies -1223.614017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8835 -1.0289 1.1789 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8050 -178.9356 -150.2008 -31.2433 -21.1170 12.2905

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