GENERAL INFO

Title: 000036773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23614
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: -1935.51542324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2344 -0.0901 -0.7426 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7791 -125.1766 -112.7183 1.0745 -1.6983 -2.9616

JOB |

Energies

Energy Value Units
SCF Done: -1935.51543426 Eh
Zero-point correction 0.208376 Eh
Thermal correction to Energy 0.224848 Eh
Thermal correction to Enthalpy 0.225792 Eh
Thermal correction to Gibbs Free Energy 0.161658 Eh
Sum of electronic and zero-point Energies -1935.307058 Eh
Sum of electronic and thermal Energies -1935.290586 Eh
Sum of electronic and thermal Enthalpies -1935.289642 Eh
Sum of electronic and thermal Free Energies -1935.353777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2867 0.0323 0.3364 4.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4667 -125.6991 -112.2959 -1.2569 1.5856 -0.5404

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