GENERAL INFO

Title: 000238785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O6
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: -1185.80893381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0549 -0.1130 0.0168 3.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0508 -135.2629 -148.7652 -38.9003 -2.8135 1.2801

JOB |

Energies

Energy Value Units
SCF Done: -1185.80891602 Eh
Zero-point correction 0.349319 Eh
Thermal correction to Energy 0.374660 Eh
Thermal correction to Enthalpy 0.375604 Eh
Thermal correction to Gibbs Free Energy 0.291158 Eh
Sum of electronic and zero-point Energies -1185.459597 Eh
Sum of electronic and thermal Energies -1185.434256 Eh
Sum of electronic and thermal Enthalpies -1185.433312 Eh
Sum of electronic and thermal Free Energies -1185.517758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0559 -0.0769 0.0323 3.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1602 -136.0245 -148.8830 -38.9816 0.0979 0.1425

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