GENERAL INFO

Title: 000265723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O7
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: -1260.95336345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6326 4.6238 -1.8702 5.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5838 -150.6490 -139.4078 15.2951 8.8728 -1.2784

JOB |

Energies

Energy Value Units
SCF Done: -1260.95326164 Eh
Zero-point correction 0.353396 Eh
Thermal correction to Energy 0.379166 Eh
Thermal correction to Enthalpy 0.380110 Eh
Thermal correction to Gibbs Free Energy 0.297674 Eh
Sum of electronic and zero-point Energies -1260.599866 Eh
Sum of electronic and thermal Energies -1260.574096 Eh
Sum of electronic and thermal Enthalpies -1260.573152 Eh
Sum of electronic and thermal Free Energies -1260.655587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7616 4.8225 -1.0896 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7045 -149.2273 -139.8936 14.2300 11.3735 -3.0673

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