GENERAL INFO

Title: 000247891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClF3N4
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: -1249.16839454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1606 -1.2307 0.0074 8.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6130 -90.2715 -91.9798 1.3250 0.2116 0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1249.16842778 Eh
Zero-point correction 0.156123 Eh
Thermal correction to Energy 0.170845 Eh
Thermal correction to Enthalpy 0.171789 Eh
Thermal correction to Gibbs Free Energy 0.111698 Eh
Sum of electronic and zero-point Energies -1249.012305 Eh
Sum of electronic and thermal Energies -1248.997583 Eh
Sum of electronic and thermal Enthalpies -1248.996638 Eh
Sum of electronic and thermal Free Energies -1249.056730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8704 2.4842 -0.0007 8.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3758 -90.8367 -91.9800 0.2172 -0.0214 -0.0073

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