GENERAL INFO

Title: 000225105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O6
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: -1187.04703972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4889 -0.0325 1.0883 1.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1221 -138.3897 -157.3809 9.0453 -6.0193 10.8463

JOB |

Energies

Energy Value Units
SCF Done: -1187.04703838 Eh
Zero-point correction 0.376354 Eh
Thermal correction to Energy 0.398690 Eh
Thermal correction to Enthalpy 0.399634 Eh
Thermal correction to Gibbs Free Energy 0.326572 Eh
Sum of electronic and zero-point Energies -1186.670684 Eh
Sum of electronic and thermal Energies -1186.648348 Eh
Sum of electronic and thermal Enthalpies -1186.647404 Eh
Sum of electronic and thermal Free Energies -1186.720466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 0.0047 -1.0824 1.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5331 -138.5086 -157.8166 -9.0265 5.7734 10.8650

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