GENERAL INFO

Title: 000031902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 3 N 1 O 1
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: -1975.94891530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 0.0067 2.5156 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7346 -137.8640 -119.2830 6.6540 -2.2460 -5.2567

JOB |

Energies

Energy Value Units
SCF Done: -1975.94895358 Eh
Zero-point correction 0.257737 Eh
Thermal correction to Energy 0.276976 Eh
Thermal correction to Enthalpy 0.277920 Eh
Thermal correction to Gibbs Free Energy 0.205318 Eh
Sum of electronic and zero-point Energies -1975.691217 Eh
Sum of electronic and thermal Energies -1975.671978 Eh
Sum of electronic and thermal Enthalpies -1975.671033 Eh
Sum of electronic and thermal Free Energies -1975.743636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 0.3874 2.4575 2.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5497 -139.6978 -116.8195 5.8451 -2.0389 -2.0463

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