GENERAL INFO

Title: 000189247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -837.010839907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9341 -0.2956 0.6931 3.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9244 -111.7930 -112.6305 -0.5088 -12.0033 0.9522

JOB |

Energies

Energy Value Units
SCF Done: -837.010818654 Eh
Zero-point correction 0.397732 Eh
Thermal correction to Energy 0.417241 Eh
Thermal correction to Enthalpy 0.418185 Eh
Thermal correction to Gibbs Free Energy 0.347605 Eh
Sum of electronic and zero-point Energies -836.613086 Eh
Sum of electronic and thermal Energies -836.593577 Eh
Sum of electronic and thermal Enthalpies -836.592633 Eh
Sum of electronic and thermal Free Energies -836.663214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9331 0.3035 -0.6942 3.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2322 -111.7611 -112.6107 0.6443 11.9778 0.9849

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