GENERAL INFO

Title: 000184763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 3 F 2 N 2 O 1
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: -2303.27395112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6941 0.0435 2.3123 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1530 -146.6260 -150.2835 -10.2149 -7.9425 -4.1223

JOB |

Energies

Energy Value Units
SCF Done: -2303.27391871 Eh
Zero-point correction 0.226555 Eh
Thermal correction to Energy 0.246867 Eh
Thermal correction to Enthalpy 0.247811 Eh
Thermal correction to Gibbs Free Energy 0.174598 Eh
Sum of electronic and zero-point Energies -2303.047363 Eh
Sum of electronic and thermal Energies -2303.027052 Eh
Sum of electronic and thermal Enthalpies -2303.026108 Eh
Sum of electronic and thermal Free Energies -2303.099321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8162 -0.8632 1.9184 4.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6303 -150.2154 -146.7981 -13.6978 3.6889 4.1170

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