GENERAL INFO

Title: 000045079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1708.13174804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1673 1.2253 -2.6383 3.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8123 -101.2670 -86.1507 6.9076 -0.9770 -0.8239

JOB |

Energies

Energy Value Units
SCF Done: -1708.13160033 Eh
Zero-point correction 0.179862 Eh
Thermal correction to Energy 0.193734 Eh
Thermal correction to Enthalpy 0.194678 Eh
Thermal correction to Gibbs Free Energy 0.135404 Eh
Sum of electronic and zero-point Energies -1707.951739 Eh
Sum of electronic and thermal Energies -1707.937867 Eh
Sum of electronic and thermal Enthalpies -1707.936923 Eh
Sum of electronic and thermal Free Energies -1707.996196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2828 2.1857 2.5927 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8460 -92.8831 -84.9782 -6.3187 -1.6504 2.0875

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