GENERAL INFO

Title: 000183590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 F 1 N 1 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: -1190.84709281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2265 -4.7954 -0.6362 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2344 -91.5843 -111.5541 -8.1305 -0.9702 0.8396

JOB |

Energies

Energy Value Units
SCF Done: -1190.84709251 Eh
Zero-point correction 0.208343 Eh
Thermal correction to Energy 0.223860 Eh
Thermal correction to Enthalpy 0.224804 Eh
Thermal correction to Gibbs Free Energy 0.162990 Eh
Sum of electronic and zero-point Energies -1190.638750 Eh
Sum of electronic and thermal Energies -1190.623233 Eh
Sum of electronic and thermal Enthalpies -1190.622289 Eh
Sum of electronic and thermal Free Energies -1190.684102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4114 -4.8238 0.1138 4.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6890 -88.7268 -111.4698 6.8796 -0.1409 0.5872

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