GENERAL INFO

Title: 000223275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O11
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: -1565.26233615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3513 -0.5442 2.9586 3.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3469 -164.1837 -188.5427 -7.6569 -3.9607 -0.5242

JOB |

Energies

Energy Value Units
SCF Done: -1565.26210341 Eh
Zero-point correction 0.439386 Eh
Thermal correction to Energy 0.471047 Eh
Thermal correction to Enthalpy 0.471991 Eh
Thermal correction to Gibbs Free Energy 0.371882 Eh
Sum of electronic and zero-point Energies -1564.822718 Eh
Sum of electronic and thermal Energies -1564.791057 Eh
Sum of electronic and thermal Enthalpies -1564.790112 Eh
Sum of electronic and thermal Free Energies -1564.890221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8433 0.2922 3.3312 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0781 -163.1043 -187.9536 -3.8258 2.2055 6.3336

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