GENERAL INFO

Title: 000294962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl3N2
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: -2029.83351512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9823 0.3083 1.0289 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8593 -128.2106 -125.8392 -5.4944 -3.8316 3.1492

JOB |

Energies

Energy Value Units
SCF Done: -2029.83348152 Eh
Zero-point correction 0.237521 Eh
Thermal correction to Energy 0.255738 Eh
Thermal correction to Enthalpy 0.256682 Eh
Thermal correction to Gibbs Free Energy 0.188622 Eh
Sum of electronic and zero-point Energies -2029.595960 Eh
Sum of electronic and thermal Energies -2029.577744 Eh
Sum of electronic and thermal Enthalpies -2029.576800 Eh
Sum of electronic and thermal Free Energies -2029.644859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 -0.9316 1.0127 1.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6353 -134.6952 -126.4429 6.1882 3.0233 3.1957

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