GENERAL INFO

Title: 000213765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl3N2
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: -1914.47267120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4806 0.7057 2.0646 6.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2319 -115.0705 -112.3429 -6.4187 -0.5617 -0.2123

JOB |

Energies

Energy Value Units
SCF Done: -1914.47264188 Eh
Zero-point correction 0.197923 Eh
Thermal correction to Energy 0.213997 Eh
Thermal correction to Enthalpy 0.214941 Eh
Thermal correction to Gibbs Free Energy 0.152368 Eh
Sum of electronic and zero-point Energies -1914.274719 Eh
Sum of electronic and thermal Energies -1914.258645 Eh
Sum of electronic and thermal Enthalpies -1914.257701 Eh
Sum of electronic and thermal Free Energies -1914.320274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6200 -0.4652 1.6484 6.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1262 -113.4682 -113.3022 -6.6466 3.5691 1.2356

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