GENERAL INFO

Title: 000156691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 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: -1467.93420581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0952 0.7887 -1.7288 7.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4519 -113.4260 -130.3529 -5.3102 6.1503 -2.0491

JOB |

Energies

Energy Value Units
SCF Done: -1467.93420971 Eh
Zero-point correction 0.260317 Eh
Thermal correction to Energy 0.281970 Eh
Thermal correction to Enthalpy 0.282914 Eh
Thermal correction to Gibbs Free Energy 0.205183 Eh
Sum of electronic and zero-point Energies -1467.673893 Eh
Sum of electronic and thermal Energies -1467.652239 Eh
Sum of electronic and thermal Enthalpies -1467.651295 Eh
Sum of electronic and thermal Free Energies -1467.729026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0760 1.1186 1.6233 7.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2249 -112.7751 -130.3172 7.0377 5.5748 -0.3342

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