GENERAL INFO

Title: 000260791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl3N2
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: -1916.85632777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9123 0.0008 1.1564 4.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6972 -124.3465 -116.1620 0.0313 -3.2274 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -1916.85632843 Eh
Zero-point correction 0.240289 Eh
Thermal correction to Energy 0.257455 Eh
Thermal correction to Enthalpy 0.258400 Eh
Thermal correction to Gibbs Free Energy 0.191829 Eh
Sum of electronic and zero-point Energies -1916.616039 Eh
Sum of electronic and thermal Energies -1916.598873 Eh
Sum of electronic and thermal Enthalpies -1916.597929 Eh
Sum of electronic and thermal Free Energies -1916.664500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9379 0.0007 -1.0662 4.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3789 -124.3464 -116.0147 -0.0325 2.5450 0.0365

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