GENERAL INFO

Title: 000034594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 F 3 N 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: -1107.40073265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7842 -0.3962 -1.7296 7.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8078 -124.6922 -138.9840 5.7683 -2.0895 -0.0326

JOB |

Energies

Energy Value Units
SCF Done: -1107.40071131 Eh
Zero-point correction 0.377565 Eh
Thermal correction to Energy 0.399913 Eh
Thermal correction to Enthalpy 0.400857 Eh
Thermal correction to Gibbs Free Energy 0.324657 Eh
Sum of electronic and zero-point Energies -1107.023146 Eh
Sum of electronic and thermal Energies -1107.000798 Eh
Sum of electronic and thermal Enthalpies -1106.999854 Eh
Sum of electronic and thermal Free Energies -1107.076054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7765 0.4980 -1.7343 7.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3914 -124.9198 -138.8963 6.2927 2.1053 -0.0963

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