GENERAL INFO

Title: 000285785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3NO
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: -2087.76991342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0933 -2.1705 -3.0162 3.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3276 -139.7550 -134.6322 -6.8383 6.8050 -1.5884

JOB |

Energies

Energy Value Units
SCF Done: -2087.76996812 Eh
Zero-point correction 0.231463 Eh
Thermal correction to Energy 0.250112 Eh
Thermal correction to Enthalpy 0.251056 Eh
Thermal correction to Gibbs Free Energy 0.180851 Eh
Sum of electronic and zero-point Energies -2087.538505 Eh
Sum of electronic and thermal Energies -2087.519856 Eh
Sum of electronic and thermal Enthalpies -2087.518912 Eh
Sum of electronic and thermal Free Energies -2087.589117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 2.2650 2.9188 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8604 -136.9413 -134.1574 6.3887 -8.3558 -0.6188

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