GENERAL INFO

Title: 000200899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 3 N 1 O 1
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: -1203.33318438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3154 0.2804 -3.8629 4.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1025 -139.2529 -147.2288 2.2832 1.1374 8.5359

JOB |

Energies

Energy Value Units
SCF Done: -1203.33313233 Eh
Zero-point correction 0.376164 Eh
Thermal correction to Energy 0.397923 Eh
Thermal correction to Enthalpy 0.398868 Eh
Thermal correction to Gibbs Free Energy 0.321862 Eh
Sum of electronic and zero-point Energies -1202.956968 Eh
Sum of electronic and thermal Energies -1202.935209 Eh
Sum of electronic and thermal Enthalpies -1202.934265 Eh
Sum of electronic and thermal Free Energies -1203.011271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3981 0.3486 3.8275 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5444 -141.4350 -145.3117 -1.2234 3.2108 -8.2539

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