GENERAL INFO

Title: 000032678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 3 N 1 O 1
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: -1935.54991499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7141 2.5069 -0.7974 4.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1140 -124.1022 -114.1615 -9.0021 1.4626 -1.2368

JOB |

Energies

Energy Value Units
SCF Done: -1935.54989008 Eh
Zero-point correction 0.209472 Eh
Thermal correction to Energy 0.226128 Eh
Thermal correction to Enthalpy 0.227072 Eh
Thermal correction to Gibbs Free Energy 0.161114 Eh
Sum of electronic and zero-point Energies -1935.340418 Eh
Sum of electronic and thermal Energies -1935.323762 Eh
Sum of electronic and thermal Enthalpies -1935.322818 Eh
Sum of electronic and thermal Free Energies -1935.388776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1524 -1.6655 0.8365 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6851 -120.0426 -114.0533 3.1145 -1.3362 -1.8010

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