GENERAL INFO

Title: 000009708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5848
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: -845.737469190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4241 -0.0427 0.0060 5.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9258 -52.3215 -62.2965 1.6875 0.0229 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -845.737437850 Eh
Zero-point correction 0.097107 Eh
Thermal correction to Energy 0.105287 Eh
Thermal correction to Enthalpy 0.106232 Eh
Thermal correction to Gibbs Free Energy 0.064110 Eh
Sum of electronic and zero-point Energies -845.640331 Eh
Sum of electronic and thermal Energies -845.632150 Eh
Sum of electronic and thermal Enthalpies -845.631206 Eh
Sum of electronic and thermal Free Energies -845.673327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3058 -1.1287 0.0060 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5322 -52.0042 -62.2959 0.9779 -0.0230 -0.0084

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