GENERAL INFO

Title: 000131611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 F 2 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: -976.646350463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5046 -1.3262 2.2010 2.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3768 -133.2470 -122.4091 -13.2424 -10.1173 -2.4596

JOB |

Energies

Energy Value Units
SCF Done: -976.646255755 Eh
Zero-point correction 0.434592 Eh
Thermal correction to Energy 0.459339 Eh
Thermal correction to Enthalpy 0.460283 Eh
Thermal correction to Gibbs Free Energy 0.373485 Eh
Sum of electronic and zero-point Energies -976.211664 Eh
Sum of electronic and thermal Energies -976.186917 Eh
Sum of electronic and thermal Enthalpies -976.185973 Eh
Sum of electronic and thermal Free Energies -976.272771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 -1.0260 -2.3597 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6521 -133.6867 -121.9620 14.5960 -8.0392 0.7891

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