GENERAL INFO

Title: 000250955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20F3N3O2
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: -1196.45982964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0139 -2.3894 0.3225 3.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3279 -138.2398 -141.2285 15.3757 -32.1104 -0.6086

JOB |

Energies

Energy Value Units
SCF Done: -1196.45986440 Eh
Zero-point correction 0.338035 Eh
Thermal correction to Energy 0.362505 Eh
Thermal correction to Enthalpy 0.363449 Eh
Thermal correction to Gibbs Free Energy 0.277371 Eh
Sum of electronic and zero-point Energies -1196.121829 Eh
Sum of electronic and thermal Energies -1196.097360 Eh
Sum of electronic and thermal Enthalpies -1196.096416 Eh
Sum of electronic and thermal Free Energies -1196.182494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 -2.0883 1.1635 3.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7396 -135.3463 -138.3454 -30.8903 -20.2043 2.2043

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