GENERAL INFO

Title: 000089106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 F 3 N 1 O 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: -1620.39117092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9367 -0.7959 1.1727 3.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1793 -140.0196 -135.1846 -18.2410 -0.7581 3.0927

JOB |

Energies

Energy Value Units
SCF Done: -1620.39111801 Eh
Zero-point correction 0.301430 Eh
Thermal correction to Energy 0.324127 Eh
Thermal correction to Enthalpy 0.325071 Eh
Thermal correction to Gibbs Free Energy 0.246488 Eh
Sum of electronic and zero-point Energies -1620.089688 Eh
Sum of electronic and thermal Energies -1620.066991 Eh
Sum of electronic and thermal Enthalpies -1620.066047 Eh
Sum of electronic and thermal Free Energies -1620.144630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9032 1.3993 -0.4939 3.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4918 -137.6528 -138.9534 -4.9120 18.5655 4.3888

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