GENERAL INFO

Title: 000248385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClF3N4
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: -1286.01448032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9051 1.7940 -0.2737 8.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8315 -106.2280 -97.2324 -9.1873 -0.0274 -1.1794

JOB |

Energies

Energy Value Units
SCF Done: -1286.01447741 Eh
Zero-point correction 0.140336 Eh
Thermal correction to Energy 0.154604 Eh
Thermal correction to Enthalpy 0.155549 Eh
Thermal correction to Gibbs Free Energy 0.096488 Eh
Sum of electronic and zero-point Energies -1285.874141 Eh
Sum of electronic and thermal Energies -1285.859873 Eh
Sum of electronic and thermal Enthalpies -1285.858929 Eh
Sum of electronic and thermal Free Energies -1285.917989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8562 -1.9678 -0.4383 8.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0397 -104.9422 -97.1410 -11.4487 -0.4332 1.0210

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