GENERAL INFO

Title: 000005561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1670.10304046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -0.0099 -0.4735 0.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7071 -99.4534 -80.0524 -0.0206 0.0068 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1670.10302541 Eh
Zero-point correction 0.175799 Eh
Thermal correction to Energy 0.188883 Eh
Thermal correction to Enthalpy 0.189827 Eh
Thermal correction to Gibbs Free Energy 0.131377 Eh
Sum of electronic and zero-point Energies -1669.927227 Eh
Sum of electronic and thermal Energies -1669.914142 Eh
Sum of electronic and thermal Enthalpies -1669.913198 Eh
Sum of electronic and thermal Free Energies -1669.971648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -0.0127 0.4733 0.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7064 -99.4540 -79.9011 -0.0292 0.0040 -0.0132

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