GENERAL INFO

Title: IM4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293555
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H19FO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -1022.72367884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0784 -2.2214 1.5962 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6532 -122.2138 -140.9347 -2.4979 -5.5783 -7.7734

JOB |

Energies

Energy Value Units
SCF Done: -1022.72367884 Eh
Zero-point correction 0.342388 Eh
Thermal correction to Energy 0.363691 Eh
Thermal correction to Enthalpy 0.364635 Eh
Thermal correction to Gibbs Free Energy 0.290275 Eh
Sum of electronic and zero-point Energies -1022.381291 Eh
Sum of electronic and thermal Energies -1022.359988 Eh
Sum of electronic and thermal Enthalpies -1022.359044 Eh
Sum of electronic and thermal Free Energies -1022.433404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0784 -2.2214 1.5962 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6532 -122.2138 -140.9347 -2.4979 -5.5783 -7.7734

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