GENERAL INFO

Title: 000265995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2F3N2O
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: -1941.94088887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2374 -0.3895 0.0016 0.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4046 -130.1973 -145.5333 -8.9063 -0.0033 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1941.94090303 Eh
Zero-point correction 0.205106 Eh
Thermal correction to Energy 0.224249 Eh
Thermal correction to Enthalpy 0.225193 Eh
Thermal correction to Gibbs Free Energy 0.154441 Eh
Sum of electronic and zero-point Energies -1941.735797 Eh
Sum of electronic and thermal Energies -1941.716654 Eh
Sum of electronic and thermal Enthalpies -1941.715710 Eh
Sum of electronic and thermal Free Energies -1941.786462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2303 0.3936 -0.0015 0.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7990 -130.6419 -145.5338 9.6816 0.0082 -0.0013

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