GENERAL INFO

Title: 000295354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClF3N2O
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: -1369.59504539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9563 -4.6806 -0.2397 6.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2768 -115.3256 -114.9010 -6.8443 -2.4807 -0.9961

JOB |

Energies

Energy Value Units
SCF Done: -1369.59502972 Eh
Zero-point correction 0.218799 Eh
Thermal correction to Energy 0.236245 Eh
Thermal correction to Enthalpy 0.237189 Eh
Thermal correction to Gibbs Free Energy 0.171317 Eh
Sum of electronic and zero-point Energies -1369.376230 Eh
Sum of electronic and thermal Energies -1369.358785 Eh
Sum of electronic and thermal Enthalpies -1369.357841 Eh
Sum of electronic and thermal Free Energies -1369.423713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0961 4.5326 0.1231 6.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3661 -116.3070 -114.7788 8.4469 2.8742 -0.7498

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