GENERAL INFO

Title: 000009607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 F 1 O 3
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: -872.911820333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9791 1.6958 -2.5531 5.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4844 -103.5050 -119.9463 11.4654 3.6132 2.3801

JOB |

Energies

Energy Value Units
SCF Done: -872.911806869 Eh
Zero-point correction 0.368028 Eh
Thermal correction to Energy 0.390743 Eh
Thermal correction to Enthalpy 0.391687 Eh
Thermal correction to Gibbs Free Energy 0.309536 Eh
Sum of electronic and zero-point Energies -872.543779 Eh
Sum of electronic and thermal Energies -872.521064 Eh
Sum of electronic and thermal Enthalpies -872.520120 Eh
Sum of electronic and thermal Free Energies -872.602271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0313 -1.4331 -2.6308 5.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5936 -111.8615 -110.5941 9.0259 -6.8575 -8.8438

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