GENERAL INFO

Title: 000260793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl3N2
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: -1956.10725803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9105 -0.0015 -1.3557 4.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8483 -130.7191 -123.0294 -0.0040 3.5631 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1956.10723046 Eh
Zero-point correction 0.268085 Eh
Thermal correction to Energy 0.286683 Eh
Thermal correction to Enthalpy 0.287628 Eh
Thermal correction to Gibbs Free Energy 0.217258 Eh
Sum of electronic and zero-point Energies -1955.839146 Eh
Sum of electronic and thermal Energies -1955.820547 Eh
Sum of electronic and thermal Enthalpies -1955.819603 Eh
Sum of electronic and thermal Free Energies -1955.889972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9334 0.0046 -1.2881 4.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1912 -130.7188 -122.8787 -0.0023 2.7487 -0.0206

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