GENERAL INFO

Title: 000295409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl3N2O2
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: -2178.95862328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4617 -6.6263 -0.7851 8.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5244 -130.9886 -147.1272 22.9099 2.3879 2.4381

JOB |

Energies

Energy Value Units
SCF Done: -2178.95863489 Eh
Zero-point correction 0.224120 Eh
Thermal correction to Energy 0.244120 Eh
Thermal correction to Enthalpy 0.245064 Eh
Thermal correction to Gibbs Free Energy 0.172653 Eh
Sum of electronic and zero-point Energies -2178.734515 Eh
Sum of electronic and thermal Energies -2178.714515 Eh
Sum of electronic and thermal Enthalpies -2178.713571 Eh
Sum of electronic and thermal Free Energies -2178.785982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1721 6.8573 0.0418 8.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6596 -126.9080 -147.4628 -25.5590 -0.2085 -0.0393

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