GENERAL INFO

Title: 000033775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 F 3 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: -1460.48936847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5081 5.7801 -1.0652 10.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5207 -122.5844 -124.2412 4.1110 7.5656 3.7403

JOB |

Energies

Energy Value Units
SCF Done: -1460.48939136 Eh
Zero-point correction 0.195969 Eh
Thermal correction to Energy 0.214142 Eh
Thermal correction to Enthalpy 0.215086 Eh
Thermal correction to Gibbs Free Energy 0.147213 Eh
Sum of electronic and zero-point Energies -1460.293422 Eh
Sum of electronic and thermal Energies -1460.275250 Eh
Sum of electronic and thermal Enthalpies -1460.274306 Eh
Sum of electronic and thermal Free Energies -1460.342179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3672 6.0489 0.5787 10.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2395 -120.4061 -124.6509 -2.2506 6.0164 -3.5745

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