GENERAL INFO

Title: 000127872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 F 3 N 2 O 2
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: -1363.85603306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8361 0.8541 -0.0025 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7727 -96.7284 -103.5876 4.4436 -0.0238 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1363.85603242 Eh
Zero-point correction 0.123842 Eh
Thermal correction to Energy 0.138042 Eh
Thermal correction to Enthalpy 0.138986 Eh
Thermal correction to Gibbs Free Energy 0.080924 Eh
Sum of electronic and zero-point Energies -1363.732190 Eh
Sum of electronic and thermal Energies -1363.717990 Eh
Sum of electronic and thermal Enthalpies -1363.717046 Eh
Sum of electronic and thermal Free Energies -1363.775108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8086 0.9408 0.0020 2.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9583 -97.4578 -103.5878 -6.6692 -0.0118 -0.0012

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