GENERAL INFO

Title: 000196822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 F 3 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: -1075.81819144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1744 2.4745 1.5650 2.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5130 -136.7205 -129.5248 19.8819 17.5671 0.6628

JOB |

Energies

Energy Value Units
SCF Done: -1075.81819501 Eh
Zero-point correction 0.427313 Eh
Thermal correction to Energy 0.453625 Eh
Thermal correction to Enthalpy 0.454570 Eh
Thermal correction to Gibbs Free Energy 0.361472 Eh
Sum of electronic and zero-point Energies -1075.390882 Eh
Sum of electronic and thermal Energies -1075.364570 Eh
Sum of electronic and thermal Enthalpies -1075.363625 Eh
Sum of electronic and thermal Free Energies -1075.456723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1708 2.3830 1.7017 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4497 -136.9011 -129.3444 18.5991 18.4729 0.2586

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