GENERAL INFO

Title: 000245587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl3N2
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: -2146.38741143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9254 -0.3356 -1.4550 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5692 -165.4432 -128.5064 -1.1811 -6.1335 -1.3834

JOB |

Energies

Energy Value Units
SCF Done: -2146.38734170 Eh
Zero-point correction 0.299800 Eh
Thermal correction to Energy 0.321178 Eh
Thermal correction to Enthalpy 0.322123 Eh
Thermal correction to Gibbs Free Energy 0.244554 Eh
Sum of electronic and zero-point Energies -2146.087541 Eh
Sum of electronic and thermal Energies -2146.066163 Eh
Sum of electronic and thermal Enthalpies -2146.065219 Eh
Sum of electronic and thermal Free Energies -2146.142788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9454 0.5695 1.3367 3.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9379 -153.1864 -140.5176 -2.4637 -5.8038 17.4807

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