GENERAL INFO

Title: 000260785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl3N2
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: -1838.34958569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6825 -0.3231 1.1039 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9135 -111.7226 -101.8809 0.8859 0.6825 -0.1914

JOB |

Energies

Energy Value Units
SCF Done: -1838.34958017 Eh
Zero-point correction 0.184382 Eh
Thermal correction to Energy 0.199665 Eh
Thermal correction to Enthalpy 0.200609 Eh
Thermal correction to Gibbs Free Energy 0.139664 Eh
Sum of electronic and zero-point Energies -1838.165198 Eh
Sum of electronic and thermal Energies -1838.149915 Eh
Sum of electronic and thermal Enthalpies -1838.148971 Eh
Sum of electronic and thermal Free Energies -1838.209916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7448 0.3152 -0.8715 3.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5346 -111.7125 -101.8207 -1.0307 -0.1363 -0.1700

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