GENERAL INFO

Title: 000197442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 F 1 N 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: -930.104869868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3950 1.9015 0.6886 3.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3502 -133.1843 -120.4763 -4.9956 -6.7109 1.3012

JOB |

Energies

Energy Value Units
SCF Done: -930.104855924 Eh
Zero-point correction 0.406750 Eh
Thermal correction to Energy 0.426500 Eh
Thermal correction to Enthalpy 0.427445 Eh
Thermal correction to Gibbs Free Energy 0.356700 Eh
Sum of electronic and zero-point Energies -929.698106 Eh
Sum of electronic and thermal Energies -929.678355 Eh
Sum of electronic and thermal Enthalpies -929.677411 Eh
Sum of electronic and thermal Free Energies -929.748156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3878 -1.9793 0.4529 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3081 -132.7796 -120.8728 -5.3337 5.8801 -2.7158

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