GENERAL INFO

Title: 000200334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120242
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: -1203.33541594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0696 2.1277 2.6458 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5370 -156.7090 -138.1632 -3.1930 -7.4101 -12.3124

JOB |

Energies

Energy Value Units
SCF Done: -1203.33539354 Eh
Zero-point correction 0.376336 Eh
Thermal correction to Energy 0.399850 Eh
Thermal correction to Enthalpy 0.400794 Eh
Thermal correction to Gibbs Free Energy 0.316175 Eh
Sum of electronic and zero-point Energies -1202.959057 Eh
Sum of electronic and thermal Energies -1202.935543 Eh
Sum of electronic and thermal Enthalpies -1202.934599 Eh
Sum of electronic and thermal Free Energies -1203.019218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3213 -1.6301 2.8751 3.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8518 -152.1488 -141.2526 -5.2581 10.2926 12.0383

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