GENERAL INFO

Title: 000063823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 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: -1360.32393246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2837 -2.0751 -1.8404 2.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8600 -139.8947 -121.2321 6.5524 -1.8272 3.1971

JOB |

Energies

Energy Value Units
SCF Done: -1360.32396070 Eh
Zero-point correction 0.241825 Eh
Thermal correction to Energy 0.259806 Eh
Thermal correction to Enthalpy 0.260750 Eh
Thermal correction to Gibbs Free Energy 0.194566 Eh
Sum of electronic and zero-point Energies -1360.082136 Eh
Sum of electronic and thermal Energies -1360.064155 Eh
Sum of electronic and thermal Enthalpies -1360.063211 Eh
Sum of electronic and thermal Free Energies -1360.129395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 2.3347 -1.5230 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8537 -135.9687 -122.2498 10.0457 3.7269 -5.6902

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