GENERAL INFO

Title: 000184379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -945.239222366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8230 -2.1182 -0.3357 2.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2807 -119.1149 -118.8556 -3.7944 3.1651 -0.5768

JOB |

Energies

Energy Value Units
SCF Done: -945.239180617 Eh
Zero-point correction 0.303110 Eh
Thermal correction to Energy 0.321131 Eh
Thermal correction to Enthalpy 0.322075 Eh
Thermal correction to Gibbs Free Energy 0.254937 Eh
Sum of electronic and zero-point Energies -944.936071 Eh
Sum of electronic and thermal Energies -944.918050 Eh
Sum of electronic and thermal Enthalpies -944.917106 Eh
Sum of electronic and thermal Free Energies -944.984244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 1.1842 1.5944 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5894 -117.1751 -119.4312 4.2468 -0.3563 -0.8670

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