GENERAL INFO

Title: 000021759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 3 N 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: -1860.35721794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0188 1.8473 -1.6316 3.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5269 -102.8976 -107.4948 -3.6914 -1.3279 -2.6626

JOB |

Energies

Energy Value Units
SCF Done: -1860.35713272 Eh
Zero-point correction 0.201520 Eh
Thermal correction to Energy 0.217407 Eh
Thermal correction to Enthalpy 0.218351 Eh
Thermal correction to Gibbs Free Energy 0.154377 Eh
Sum of electronic and zero-point Energies -1860.155613 Eh
Sum of electronic and thermal Energies -1860.139726 Eh
Sum of electronic and thermal Enthalpies -1860.138782 Eh
Sum of electronic and thermal Free Energies -1860.202755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3993 1.5018 -1.4632 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4981 -101.7710 -107.7028 0.1825 -3.5793 -2.6963

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