GENERAL INFO

Title: 000185749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 5
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: -1110.71780369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6351 0.2444 -1.5148 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7093 -148.8591 -147.5472 14.9553 -18.9000 17.5875

JOB |

Energies

Energy Value Units
SCF Done: -1110.71782419 Eh
Zero-point correction 0.352999 Eh
Thermal correction to Energy 0.373188 Eh
Thermal correction to Enthalpy 0.374132 Eh
Thermal correction to Gibbs Free Energy 0.303439 Eh
Sum of electronic and zero-point Energies -1110.364826 Eh
Sum of electronic and thermal Energies -1110.344637 Eh
Sum of electronic and thermal Enthalpies -1110.343692 Eh
Sum of electronic and thermal Free Energies -1110.414385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3982 1.7998 -0.8876 3.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1861 -161.2966 -136.2323 24.5265 4.2864 -10.9889

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