GENERAL INFO

Title: 000121930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 3 N 3
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: -1199.52981158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3604 1.5059 -1.3024 7.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8675 -145.8286 -143.5214 28.3534 -4.2029 -4.3418

JOB |

Energies

Energy Value Units
SCF Done: -1199.52978310 Eh
Zero-point correction 0.377615 Eh
Thermal correction to Energy 0.401141 Eh
Thermal correction to Enthalpy 0.402085 Eh
Thermal correction to Gibbs Free Energy 0.319390 Eh
Sum of electronic and zero-point Energies -1199.152168 Eh
Sum of electronic and thermal Energies -1199.128642 Eh
Sum of electronic and thermal Enthalpies -1199.127698 Eh
Sum of electronic and thermal Free Energies -1199.210393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3915 1.8364 0.3764 7.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6354 -141.4064 -147.5029 -26.7568 8.4129 4.5758

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