GENERAL INFO

Title: 000093898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 F 1 N 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: -845.742625416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0279 2.3565 0.0014 3.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8797 -52.6341 -62.2684 -4.4775 -0.0036 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -845.742600498 Eh
Zero-point correction 0.097215 Eh
Thermal correction to Energy 0.105342 Eh
Thermal correction to Enthalpy 0.106286 Eh
Thermal correction to Gibbs Free Energy 0.064276 Eh
Sum of electronic and zero-point Energies -845.645385 Eh
Sum of electronic and thermal Energies -845.637259 Eh
Sum of electronic and thermal Enthalpies -845.636314 Eh
Sum of electronic and thermal Free Energies -845.678325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1430 2.2009 0.0014 3.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2778 -52.8961 -62.2681 -5.4578 -0.0042 0.0025

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