GENERAL INFO

Title: 000200373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1105.79165364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5023 -2.5735 -1.3066 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6053 -149.8679 -152.0926 3.9083 26.7945 -0.7439

JOB |

Energies

Energy Value Units
SCF Done: -1105.79169282 Eh
Zero-point correction 0.481706 Eh
Thermal correction to Energy 0.506250 Eh
Thermal correction to Enthalpy 0.507194 Eh
Thermal correction to Gibbs Free Energy 0.429168 Eh
Sum of electronic and zero-point Energies -1105.309987 Eh
Sum of electronic and thermal Energies -1105.285443 Eh
Sum of electronic and thermal Enthalpies -1105.284499 Eh
Sum of electronic and thermal Free Energies -1105.362524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5047 -2.5590 1.3278 4.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5807 -149.8350 -152.6174 -3.8649 27.3998 0.6436

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