GENERAL INFO

Title: 000175790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 F 1 N 3 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: -1222.90703550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4589 -3.1002 0.9611 3.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4614 -102.6760 -105.1313 16.0110 -3.5408 -5.0538

JOB |

Energies

Energy Value Units
SCF Done: -1222.90701796 Eh
Zero-point correction 0.184465 Eh
Thermal correction to Energy 0.199887 Eh
Thermal correction to Enthalpy 0.200831 Eh
Thermal correction to Gibbs Free Energy 0.139830 Eh
Sum of electronic and zero-point Energies -1222.722553 Eh
Sum of electronic and thermal Energies -1222.707131 Eh
Sum of electronic and thermal Enthalpies -1222.706187 Eh
Sum of electronic and thermal Free Energies -1222.767188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4546 -3.0786 1.0349 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9239 -101.2803 -105.2977 16.0945 -3.6982 -4.3402

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