GENERAL INFO

Title: 000295127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3NO
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: -2048.53561387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5021 -0.9183 -2.2423 3.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0276 -132.0389 -125.9463 -2.8672 -5.5270 5.4186

JOB |

Energies

Energy Value Units
SCF Done: -2048.53558843 Eh
Zero-point correction 0.203011 Eh
Thermal correction to Energy 0.220583 Eh
Thermal correction to Enthalpy 0.221527 Eh
Thermal correction to Gibbs Free Energy 0.154223 Eh
Sum of electronic and zero-point Energies -2048.332578 Eh
Sum of electronic and thermal Energies -2048.315005 Eh
Sum of electronic and thermal Enthalpies -2048.314061 Eh
Sum of electronic and thermal Free Energies -2048.381366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5444 2.3449 0.3965 3.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6277 -123.3419 -134.9988 6.2724 -0.1092 0.0731

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