GENERAL INFO

Title: 000234273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl3N
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: -1861.59144827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0173 1.6881 0.5149 1.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1996 -125.6419 -110.5846 7.9319 1.6393 0.6082

JOB |

Energies

Energy Value Units
SCF Done: -1861.59151191 Eh
Zero-point correction 0.227218 Eh
Thermal correction to Energy 0.243632 Eh
Thermal correction to Enthalpy 0.244576 Eh
Thermal correction to Gibbs Free Energy 0.180357 Eh
Sum of electronic and zero-point Energies -1861.364294 Eh
Sum of electronic and thermal Energies -1861.347880 Eh
Sum of electronic and thermal Enthalpies -1861.346936 Eh
Sum of electronic and thermal Free Energies -1861.411155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3474 -1.6515 0.5170 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0384 -121.2242 -110.4913 9.2172 -1.4620 -1.2126

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