GENERAL INFO

Title: 000071825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.881570053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7346 -5.8056 0.0253 5.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0740 -122.8993 -112.5065 -0.7463 0.0451 0.0316

JOB |

Energies

Energy Value Units
SCF Done: -843.881565560 Eh
Zero-point correction 0.281680 Eh
Thermal correction to Energy 0.297651 Eh
Thermal correction to Enthalpy 0.298595 Eh
Thermal correction to Gibbs Free Energy 0.238053 Eh
Sum of electronic and zero-point Energies -843.599886 Eh
Sum of electronic and thermal Energies -843.583915 Eh
Sum of electronic and thermal Enthalpies -843.582971 Eh
Sum of electronic and thermal Free Energies -843.643512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6285 -5.8182 0.0050 5.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8714 -122.7759 -112.5062 0.7053 0.0172 0.0044

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