GENERAL INFO

Title: 000197803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Cl 3 F 3 N 3 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: -2298.49309514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1790 4.1535 0.7561 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8608 -124.7531 -129.6621 2.1067 0.7776 0.6700

JOB |

Energies

Energy Value Units
SCF Done: -2298.49309955 Eh
Zero-point correction 0.090906 Eh
Thermal correction to Energy 0.107959 Eh
Thermal correction to Enthalpy 0.108904 Eh
Thermal correction to Gibbs Free Energy 0.042608 Eh
Sum of electronic and zero-point Energies -2298.402193 Eh
Sum of electronic and thermal Energies -2298.385140 Eh
Sum of electronic and thermal Enthalpies -2298.384196 Eh
Sum of electronic and thermal Free Energies -2298.450491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9950 4.3118 -0.0053 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1643 -125.6661 -129.7303 -1.8230 0.1316 0.1587

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