GENERAL INFO

Title: 000106136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 2 F 3 N 4 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: -2166.57035873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9830 2.9228 -1.3550 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6580 -162.6188 -170.3154 -3.4767 -15.9696 5.1656

JOB |

Energies

Energy Value Units
SCF Done: -2166.57038263 Eh
Zero-point correction 0.250322 Eh
Thermal correction to Energy 0.274846 Eh
Thermal correction to Enthalpy 0.275790 Eh
Thermal correction to Gibbs Free Energy 0.191369 Eh
Sum of electronic and zero-point Energies -2166.320060 Eh
Sum of electronic and thermal Energies -2166.295537 Eh
Sum of electronic and thermal Enthalpies -2166.294593 Eh
Sum of electronic and thermal Free Energies -2166.379014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7022 0.1505 3.3751 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8807 -162.8656 -168.5517 14.4463 1.2883 -5.0918

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