GENERAL INFO

Title: 000257866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O2
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: -884.080675072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 -0.2804 0.3360 0.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4366 -118.1678 -120.8953 -24.2514 -23.3146 -2.3927

JOB |

Energies

Energy Value Units
SCF Done: -884.080647390 Eh
Zero-point correction 0.312358 Eh
Thermal correction to Energy 0.331860 Eh
Thermal correction to Enthalpy 0.332804 Eh
Thermal correction to Gibbs Free Energy 0.261977 Eh
Sum of electronic and zero-point Energies -883.768289 Eh
Sum of electronic and thermal Energies -883.748788 Eh
Sum of electronic and thermal Enthalpies -883.747844 Eh
Sum of electronic and thermal Free Energies -883.818670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -0.4381 0.0066 0.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5911 -117.3759 -119.6024 -0.1338 -32.1806 -0.0186

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