GENERAL INFO

Title: 000245747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21F3N2O2
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: -1180.39853171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9111 2.6634 1.2220 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4645 -140.7466 -136.3090 -2.5333 5.0842 -3.0137

JOB |

Energies

Energy Value Units
SCF Done: -1180.39857391 Eh
Zero-point correction 0.352532 Eh
Thermal correction to Energy 0.374883 Eh
Thermal correction to Enthalpy 0.375827 Eh
Thermal correction to Gibbs Free Energy 0.298268 Eh
Sum of electronic and zero-point Energies -1180.046042 Eh
Sum of electronic and thermal Energies -1180.023691 Eh
Sum of electronic and thermal Enthalpies -1180.022747 Eh
Sum of electronic and thermal Free Energies -1180.100306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8544 -2.3602 1.8897 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7518 -139.0429 -138.3187 -4.0430 -2.5701 3.5687

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