GENERAL INFO

Title: 000165317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 F 1 O 2
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: -947.585108749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 -0.4614 1.6977 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6120 -130.4614 -115.3163 -3.2992 31.0516 0.1235

JOB |

Energies

Energy Value Units
SCF Done: -947.585108167 Eh
Zero-point correction 0.343131 Eh
Thermal correction to Energy 0.364350 Eh
Thermal correction to Enthalpy 0.365294 Eh
Thermal correction to Gibbs Free Energy 0.291554 Eh
Sum of electronic and zero-point Energies -947.241977 Eh
Sum of electronic and thermal Energies -947.220758 Eh
Sum of electronic and thermal Enthalpies -947.219814 Eh
Sum of electronic and thermal Free Energies -947.293554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0757 0.4290 -1.7044 2.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5843 -130.4179 -115.2284 2.8560 -31.0173 0.1419

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