GENERAL INFO

Title: 000261652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23FO2
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: -948.796976155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4539 1.8508 0.5739 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5733 -124.0017 -122.7923 -4.5768 -3.8213 0.1993

JOB |

Energies

Energy Value Units
SCF Done: -948.797048700 Eh
Zero-point correction 0.371512 Eh
Thermal correction to Energy 0.390381 Eh
Thermal correction to Enthalpy 0.391325 Eh
Thermal correction to Gibbs Free Energy 0.326207 Eh
Sum of electronic and zero-point Energies -948.425537 Eh
Sum of electronic and thermal Energies -948.406667 Eh
Sum of electronic and thermal Enthalpies -948.405723 Eh
Sum of electronic and thermal Free Energies -948.470842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4347 1.9007 -0.4437 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8723 -123.9508 -122.8973 4.4347 -3.5907 -0.2324

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