GENERAL INFO

Title: 000200901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119896
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: -1278.46771033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6437 -0.1186 3.4824 3.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5253 -147.9048 -143.6897 -1.6874 -0.2855 4.8726

JOB |

Energies

Energy Value Units
SCF Done: -1278.46773276 Eh
Zero-point correction 0.380858 Eh
Thermal correction to Energy 0.404917 Eh
Thermal correction to Enthalpy 0.405862 Eh
Thermal correction to Gibbs Free Energy 0.322555 Eh
Sum of electronic and zero-point Energies -1278.086874 Eh
Sum of electronic and thermal Energies -1278.062815 Eh
Sum of electronic and thermal Enthalpies -1278.061871 Eh
Sum of electronic and thermal Free Energies -1278.145178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6088 0.2846 3.4884 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3289 -147.5523 -143.6329 0.6183 -0.7688 -4.5897

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