GENERAL INFO

Title: 000015889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -948.791103766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 1.2395 0.2202 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0738 -119.3235 -122.9511 25.2998 -6.2277 -0.1776

JOB |

Energies

Energy Value Units
SCF Done: -948.791176039 Eh
Zero-point correction 0.371304 Eh
Thermal correction to Energy 0.390257 Eh
Thermal correction to Enthalpy 0.391201 Eh
Thermal correction to Gibbs Free Energy 0.325902 Eh
Sum of electronic and zero-point Energies -948.419872 Eh
Sum of electronic and thermal Energies -948.400919 Eh
Sum of electronic and thermal Enthalpies -948.399975 Eh
Sum of electronic and thermal Free Energies -948.465274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2938 -1.2157 -0.2881 1.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4982 -118.9989 -123.0533 -25.6328 4.6684 0.2535

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