GENERAL INFO

Title: 000285784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl3NO3
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: -2316.45793610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5040 4.2147 1.7831 4.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4369 -156.3285 -148.8173 -0.0839 18.4432 -9.3348

JOB |

Energies

Energy Value Units
SCF Done: -2316.45785295 Eh
Zero-point correction 0.292315 Eh
Thermal correction to Energy 0.316538 Eh
Thermal correction to Enthalpy 0.317482 Eh
Thermal correction to Gibbs Free Energy 0.236288 Eh
Sum of electronic and zero-point Energies -2316.165538 Eh
Sum of electronic and thermal Energies -2316.141315 Eh
Sum of electronic and thermal Enthalpies -2316.140371 Eh
Sum of electronic and thermal Free Energies -2316.221565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3725 4.4535 1.1071 4.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3973 -156.3206 -146.6618 1.5600 17.8368 -7.3660

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