GENERAL INFO

Title: 000242691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O5
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: -1110.74971868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2131 1.5098 3.3047 3.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1366 -136.9736 -134.2834 3.1735 2.6942 -0.8197

JOB |

Energies

Energy Value Units
SCF Done: -1110.74972178 Eh
Zero-point correction 0.349530 Eh
Thermal correction to Energy 0.372200 Eh
Thermal correction to Enthalpy 0.373144 Eh
Thermal correction to Gibbs Free Energy 0.296432 Eh
Sum of electronic and zero-point Energies -1110.400191 Eh
Sum of electronic and thermal Energies -1110.377522 Eh
Sum of electronic and thermal Enthalpies -1110.376578 Eh
Sum of electronic and thermal Free Energies -1110.453290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0977 1.3574 3.3755 3.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1974 -136.6762 -134.6084 3.9980 2.4982 -1.0814

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