GENERAL INFO

Title: 000287589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O5
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: -1111.94025872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1834 -0.1369 4.5193 4.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1699 -135.2853 -143.2153 7.8891 -1.2483 -8.3433

JOB |

Energies

Energy Value Units
SCF Done: -1111.94025501 Eh
Zero-point correction 0.369328 Eh
Thermal correction to Energy 0.393962 Eh
Thermal correction to Enthalpy 0.394907 Eh
Thermal correction to Gibbs Free Energy 0.310906 Eh
Sum of electronic and zero-point Energies -1111.570927 Eh
Sum of electronic and thermal Energies -1111.546293 Eh
Sum of electronic and thermal Enthalpies -1111.545348 Eh
Sum of electronic and thermal Free Energies -1111.629349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2208 -0.0431 -4.5114 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1971 -136.1038 -143.6873 -7.0473 -1.9344 8.2723

Report data Creative Commons License
This HTML file Creative Commons License