GENERAL INFO

Title: 000050924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 3 N 1 O 2
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: -2010.69220634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0970 0.8736 0.5277 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4755 -127.4442 -134.5290 1.8612 -4.2423 -6.5843

JOB |

Energies

Energy Value Units
SCF Done: -2010.69209806 Eh
Zero-point correction 0.213156 Eh
Thermal correction to Energy 0.230902 Eh
Thermal correction to Enthalpy 0.231846 Eh
Thermal correction to Gibbs Free Energy 0.163331 Eh
Sum of electronic and zero-point Energies -2010.478942 Eh
Sum of electronic and thermal Energies -2010.461196 Eh
Sum of electronic and thermal Enthalpies -2010.460252 Eh
Sum of electronic and thermal Free Energies -2010.528767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7501 -1.5402 0.0628 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3834 -134.7071 -122.4489 -8.5123 5.9706 0.8469

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