GENERAL INFO

Title: 000052726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 3 N 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: -1278.51665144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3895 -1.4688 -3.2087 4.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8663 -145.5445 -152.4468 2.9541 -2.8881 1.2480

JOB |

Energies

Energy Value Units
SCF Done: -1278.51658872 Eh
Zero-point correction 0.378452 Eh
Thermal correction to Energy 0.402342 Eh
Thermal correction to Enthalpy 0.403287 Eh
Thermal correction to Gibbs Free Energy 0.320029 Eh
Sum of electronic and zero-point Energies -1278.138137 Eh
Sum of electronic and thermal Energies -1278.114246 Eh
Sum of electronic and thermal Enthalpies -1278.113302 Eh
Sum of electronic and thermal Free Energies -1278.196560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2466 3.4451 1.2394 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6802 -148.0494 -149.9935 -0.8304 3.4365 -3.4836

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