GENERAL INFO

Title: 000046824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1201.18889968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2185 -1.0282 0.4366 4.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1553 -142.0131 -137.1966 -21.5233 -1.3368 9.7347

JOB |

Energies

Energy Value Units
SCF Done: -1201.18873000 Eh
Zero-point correction 0.346546 Eh
Thermal correction to Energy 0.368605 Eh
Thermal correction to Enthalpy 0.369549 Eh
Thermal correction to Gibbs Free Energy 0.292320 Eh
Sum of electronic and zero-point Energies -1200.842184 Eh
Sum of electronic and thermal Energies -1200.820125 Eh
Sum of electronic and thermal Enthalpies -1200.819181 Eh
Sum of electronic and thermal Free Energies -1200.896410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2471 1.0033 -0.0039 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5110 -142.2054 -136.8849 21.8933 3.4017 7.4245

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