GENERAL INFO

Title: 000252291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25F3O2
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: -1263.61665805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5353 -0.8020 -1.1194 1.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0866 -145.5586 -160.7359 20.5316 3.3988 -0.3008

JOB |

Energies

Energy Value Units
SCF Done: -1263.61669079 Eh
Zero-point correction 0.415687 Eh
Thermal correction to Energy 0.439943 Eh
Thermal correction to Enthalpy 0.440887 Eh
Thermal correction to Gibbs Free Energy 0.362852 Eh
Sum of electronic and zero-point Energies -1263.201004 Eh
Sum of electronic and thermal Energies -1263.176748 Eh
Sum of electronic and thermal Enthalpies -1263.175804 Eh
Sum of electronic and thermal Free Energies -1263.253839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5330 0.8404 1.0920 1.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5633 -146.0178 -160.6576 -20.5173 -2.7984 -0.6131

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