GENERAL INFO

Title: 000060575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 1 N 2 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: -1212.73553203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7431 5.4815 0.9765 5.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3421 -162.6925 -158.3223 -24.8774 -6.1069 -1.3313

JOB |

Energies

Energy Value Units
SCF Done: -1212.73546566 Eh
Zero-point correction 0.445805 Eh
Thermal correction to Energy 0.472082 Eh
Thermal correction to Enthalpy 0.473027 Eh
Thermal correction to Gibbs Free Energy 0.383406 Eh
Sum of electronic and zero-point Energies -1212.289660 Eh
Sum of electronic and thermal Energies -1212.263383 Eh
Sum of electronic and thermal Enthalpies -1212.262439 Eh
Sum of electronic and thermal Free Energies -1212.352059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8130 5.3435 -1.5305 5.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9420 -162.6856 -158.5470 23.1827 -8.4483 1.6779

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