GENERAL INFO

Title: 000157629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94950
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: -1185.86022288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8601 1.3476 2.7708 4.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9342 -143.1748 -153.7301 9.4757 0.0432 15.4736

JOB |

Energies

Energy Value Units
SCF Done: -1185.86023065 Eh
Zero-point correction 0.347300 Eh
Thermal correction to Energy 0.372719 Eh
Thermal correction to Enthalpy 0.373663 Eh
Thermal correction to Gibbs Free Energy 0.288859 Eh
Sum of electronic and zero-point Energies -1185.512931 Eh
Sum of electronic and thermal Energies -1185.487512 Eh
Sum of electronic and thermal Enthalpies -1185.486567 Eh
Sum of electronic and thermal Free Energies -1185.571372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6839 -2.2903 -2.2860 4.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6732 -135.2625 -161.9517 -9.7734 3.5795 8.4517

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