GENERAL INFO

Title: 000096263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1822.33484185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 1.5106 0.5208 1.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6818 -115.4720 -104.3416 -8.3447 -1.5162 1.1776

JOB |

Energies

Energy Value Units
SCF Done: -1822.33486066 Eh
Zero-point correction 0.199994 Eh
Thermal correction to Energy 0.214666 Eh
Thermal correction to Enthalpy 0.215610 Eh
Thermal correction to Gibbs Free Energy 0.155066 Eh
Sum of electronic and zero-point Energies -1822.134867 Eh
Sum of electronic and thermal Energies -1822.120194 Eh
Sum of electronic and thermal Enthalpies -1822.119250 Eh
Sum of electronic and thermal Free Energies -1822.179794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4006 -1.1332 0.5140 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7963 -110.1265 -104.2291 -6.1417 0.9104 -1.8023

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