GENERAL INFO

Title: 000239320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Cl3NO
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: -2129.39815127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0174 4.8910 2.6622 5.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5274 -141.0880 -155.5462 -10.5098 -0.8647 8.6850

JOB |

Energies

Energy Value Units
SCF Done: -2129.39835441 Eh
Zero-point correction 0.305377 Eh
Thermal correction to Energy 0.326340 Eh
Thermal correction to Enthalpy 0.327285 Eh
Thermal correction to Gibbs Free Energy 0.251910 Eh
Sum of electronic and zero-point Energies -2129.092977 Eh
Sum of electronic and thermal Energies -2129.072014 Eh
Sum of electronic and thermal Enthalpies -2129.071070 Eh
Sum of electronic and thermal Free Energies -2129.146444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9479 -4.4033 -3.4484 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0348 -142.4508 -151.6657 8.9458 1.5208 11.7461

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