GENERAL INFO

Title: 000148598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 6
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: -1185.80880555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5480 3.3593 -1.0314 3.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8749 -155.9130 -130.7265 -9.9442 -20.1964 10.7827

JOB |

Energies

Energy Value Units
SCF Done: -1185.80883870 Eh
Zero-point correction 0.349574 Eh
Thermal correction to Energy 0.374941 Eh
Thermal correction to Enthalpy 0.375885 Eh
Thermal correction to Gibbs Free Energy 0.291253 Eh
Sum of electronic and zero-point Energies -1185.459265 Eh
Sum of electronic and thermal Energies -1185.433898 Eh
Sum of electronic and thermal Enthalpies -1185.432953 Eh
Sum of electronic and thermal Free Energies -1185.517586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3555 -2.8013 -2.1625 3.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2815 -150.5954 -140.8195 -11.6273 15.7356 -14.7030

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