GENERAL INFO

Title: 000299432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27F6NO
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: -1543.69810487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7465 -4.2116 -1.2329 6.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1429 -169.5164 -169.7206 14.5043 0.3728 3.6485

JOB |

Energies

Energy Value Units
SCF Done: -1543.69811622 Eh
Zero-point correction 0.446182 Eh
Thermal correction to Energy 0.475211 Eh
Thermal correction to Enthalpy 0.476155 Eh
Thermal correction to Gibbs Free Energy 0.385932 Eh
Sum of electronic and zero-point Energies -1543.251934 Eh
Sum of electronic and thermal Energies -1543.222906 Eh
Sum of electronic and thermal Enthalpies -1543.221961 Eh
Sum of electronic and thermal Free Energies -1543.312184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5826 4.2346 1.6863 6.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0768 -171.9065 -168.8414 -13.8752 -2.2717 3.5032

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