GENERAL INFO

Title: 000159026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96723
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: -1185.82793746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5477 -3.6276 1.0125 4.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7103 -148.0556 -137.1899 -3.8142 6.7314 12.0301

JOB |

Energies

Energy Value Units
SCF Done: -1185.82789590 Eh
Zero-point correction 0.349954 Eh
Thermal correction to Energy 0.375079 Eh
Thermal correction to Enthalpy 0.376023 Eh
Thermal correction to Gibbs Free Energy 0.292353 Eh
Sum of electronic and zero-point Energies -1185.477942 Eh
Sum of electronic and thermal Energies -1185.452817 Eh
Sum of electronic and thermal Enthalpies -1185.451873 Eh
Sum of electronic and thermal Free Energies -1185.535543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6300 3.2884 -1.7633 4.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4615 -142.9810 -143.6579 1.6764 -6.7583 13.9929

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