GENERAL INFO

Title: 000059439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 3 N 2
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: -1914.48997181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2364 4.4634 0.0016 6.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7901 -112.5990 -116.0600 4.2736 -0.0288 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1914.48998345 Eh
Zero-point correction 0.197062 Eh
Thermal correction to Energy 0.212241 Eh
Thermal correction to Enthalpy 0.213186 Eh
Thermal correction to Gibbs Free Energy 0.154877 Eh
Sum of electronic and zero-point Energies -1914.292921 Eh
Sum of electronic and thermal Energies -1914.277742 Eh
Sum of electronic and thermal Enthalpies -1914.276798 Eh
Sum of electronic and thermal Free Energies -1914.335107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2964 -4.3922 -0.0008 6.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3033 -111.6075 -116.0599 7.1959 0.0013 0.0059

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