GENERAL INFO

Title: 000040921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 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: -1379.74835634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7093 8.3856 0.6235 8.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3046 -97.2006 -106.1280 -3.0768 1.2875 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -1379.74834599 Eh
Zero-point correction 0.110085 Eh
Thermal correction to Energy 0.124425 Eh
Thermal correction to Enthalpy 0.125369 Eh
Thermal correction to Gibbs Free Energy 0.065633 Eh
Sum of electronic and zero-point Energies -1379.638261 Eh
Sum of electronic and thermal Energies -1379.623921 Eh
Sum of electronic and thermal Enthalpies -1379.622977 Eh
Sum of electronic and thermal Free Energies -1379.682713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6929 8.4097 0.0830 8.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9481 -97.0078 -106.1552 1.4137 1.6539 0.4201

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