GENERAL INFO

Title: 000181348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 1 F 6 N 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: -1535.38206209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4637 -0.9403 0.4769 1.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7748 -131.5080 -106.5230 -2.0323 -1.2274 7.2072

JOB |

Energies

Energy Value Units
SCF Done: -1535.38199988 Eh
Zero-point correction 0.149617 Eh
Thermal correction to Energy 0.167282 Eh
Thermal correction to Enthalpy 0.168226 Eh
Thermal correction to Gibbs Free Energy 0.101754 Eh
Sum of electronic and zero-point Energies -1535.232382 Eh
Sum of electronic and thermal Energies -1535.214718 Eh
Sum of electronic and thermal Enthalpies -1535.213774 Eh
Sum of electronic and thermal Free Energies -1535.280246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4777 -1.0184 0.1780 1.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5363 -133.4405 -104.6943 -2.0924 -1.1530 -2.2971

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