GENERAL INFO

Title: 000180792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 F 1 O 1
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: -801.107455509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9234 0.1482 1.0543 4.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9044 -110.0540 -113.1316 -1.2233 6.5552 0.6486

JOB |

Energies

Energy Value Units
SCF Done: -801.107443610 Eh
Zero-point correction 0.415285 Eh
Thermal correction to Energy 0.438382 Eh
Thermal correction to Enthalpy 0.439326 Eh
Thermal correction to Gibbs Free Energy 0.356624 Eh
Sum of electronic and zero-point Energies -800.692159 Eh
Sum of electronic and thermal Energies -800.669061 Eh
Sum of electronic and thermal Enthalpies -800.668117 Eh
Sum of electronic and thermal Free Energies -800.750820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9291 0.0224 -1.0431 4.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9064 -110.2238 -112.9174 2.0929 6.1251 -0.8951

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