GENERAL INFO

Title: 000184616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 F 1 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: -1743.45614560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1287 3.0705 -0.6119 3.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3886 -126.4167 -124.3236 8.2746 -0.9157 -0.2081

JOB |

Energies

Energy Value Units
SCF Done: -1743.45611102 Eh
Zero-point correction 0.215329 Eh
Thermal correction to Energy 0.235644 Eh
Thermal correction to Enthalpy 0.236588 Eh
Thermal correction to Gibbs Free Energy 0.163847 Eh
Sum of electronic and zero-point Energies -1743.240782 Eh
Sum of electronic and thermal Energies -1743.220467 Eh
Sum of electronic and thermal Enthalpies -1743.219523 Eh
Sum of electronic and thermal Free Energies -1743.292264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8223 3.6848 0.2876 3.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8754 -121.3571 -124.4202 -3.3305 -1.5341 0.7131

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