GENERAL INFO

Title: 000076088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -798.961638814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2387 0.0229 -2.0295 2.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5187 -115.0131 -103.9885 -7.1493 15.4383 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -798.961648028 Eh
Zero-point correction 0.386554 Eh
Thermal correction to Energy 0.407819 Eh
Thermal correction to Enthalpy 0.408763 Eh
Thermal correction to Gibbs Free Energy 0.331368 Eh
Sum of electronic and zero-point Energies -798.575094 Eh
Sum of electronic and thermal Energies -798.553829 Eh
Sum of electronic and thermal Enthalpies -798.552885 Eh
Sum of electronic and thermal Free Energies -798.630280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2429 -0.0511 2.0285 2.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6217 -114.9878 -103.9060 6.5904 15.7915 -0.3162

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