GENERAL INFO

Title: 000135772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -877.483504659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5406 2.9170 1.3416 3.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8926 -127.0119 -118.2798 -12.6366 0.2694 -0.7791

JOB |

Energies

Energy Value Units
SCF Done: -877.483504787 Eh
Zero-point correction 0.442522 Eh
Thermal correction to Energy 0.466444 Eh
Thermal correction to Enthalpy 0.467388 Eh
Thermal correction to Gibbs Free Energy 0.383372 Eh
Sum of electronic and zero-point Energies -877.040983 Eh
Sum of electronic and thermal Energies -877.017061 Eh
Sum of electronic and thermal Enthalpies -877.016116 Eh
Sum of electronic and thermal Free Energies -877.100132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5369 -2.9925 -1.1655 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9684 -127.1683 -118.1793 12.9070 -0.9078 -0.2077

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