GENERAL INFO

Title: 000298925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl3NO3
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: -2203.50578395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7353 0.7810 0.4346 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4090 -136.3981 -145.4171 1.8936 8.3858 0.1035

JOB |

Energies

Energy Value Units
SCF Done: -2203.50579017 Eh
Zero-point correction 0.294540 Eh
Thermal correction to Energy 0.318646 Eh
Thermal correction to Enthalpy 0.319590 Eh
Thermal correction to Gibbs Free Energy 0.237668 Eh
Sum of electronic and zero-point Energies -2203.211250 Eh
Sum of electronic and thermal Energies -2203.187144 Eh
Sum of electronic and thermal Enthalpies -2203.186200 Eh
Sum of electronic and thermal Free Energies -2203.268122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7544 0.6800 0.4419 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9468 -136.2729 -145.7437 2.5536 7.1850 -1.0231

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