GENERAL INFO

Title: 000238975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3NO2
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: -2010.72019692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4857 1.9941 2.3461 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5937 -123.0191 -124.3122 2.9895 -0.4854 3.9985

JOB |

Energies

Energy Value Units
SCF Done: -2010.72017690 Eh
Zero-point correction 0.213806 Eh
Thermal correction to Energy 0.231247 Eh
Thermal correction to Enthalpy 0.232192 Eh
Thermal correction to Gibbs Free Energy 0.164150 Eh
Sum of electronic and zero-point Energies -2010.506371 Eh
Sum of electronic and thermal Energies -2010.488929 Eh
Sum of electronic and thermal Enthalpies -2010.487985 Eh
Sum of electronic and thermal Free Energies -2010.556027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5493 -1.4296 2.6680 3.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0492 -123.7923 -122.9925 2.4873 2.5520 -3.9463

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