GENERAL INFO

Title: 000032441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 6 N 3
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: -3467.99451549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1923 -1.4539 -1.8528 3.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1628 -187.8695 -177.6809 -1.1473 -2.2953 6.5677

JOB |

Energies

Energy Value Units
SCF Done: -3467.99432077 Eh
Zero-point correction 0.309667 Eh
Thermal correction to Energy 0.336153 Eh
Thermal correction to Enthalpy 0.337098 Eh
Thermal correction to Gibbs Free Energy 0.245720 Eh
Sum of electronic and zero-point Energies -3467.684654 Eh
Sum of electronic and thermal Energies -3467.658167 Eh
Sum of electronic and thermal Enthalpies -3467.657223 Eh
Sum of electronic and thermal Free Energies -3467.748600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3345 0.0547 2.2139 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6055 -190.9105 -173.3252 0.9943 0.3286 -0.3315

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