GENERAL INFO

Title: 000055948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 1 F 3 N 3
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: -1267.58666828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0148 6.5932 -0.0013 6.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8833 -104.7687 -98.0587 0.6954 -0.0032 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1267.58665069 Eh
Zero-point correction 0.107528 Eh
Thermal correction to Energy 0.119926 Eh
Thermal correction to Enthalpy 0.120871 Eh
Thermal correction to Gibbs Free Energy 0.067872 Eh
Sum of electronic and zero-point Energies -1267.479122 Eh
Sum of electronic and thermal Energies -1267.466724 Eh
Sum of electronic and thermal Enthalpies -1267.465780 Eh
Sum of electronic and thermal Free Energies -1267.518779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7808 -6.4288 -0.0004 6.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6596 -107.1529 -98.0588 -2.1233 -0.0002 0.0006

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