GENERAL INFO

Title: 000260215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159677
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: -2010.72008440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6718 -1.2975 -3.5890 4.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1714 -128.3696 -123.5506 -4.5362 13.1357 -4.9758

JOB |

Energies

Energy Value Units
SCF Done: -2010.72009522 Eh
Zero-point correction 0.213226 Eh
Thermal correction to Energy 0.231238 Eh
Thermal correction to Enthalpy 0.232182 Eh
Thermal correction to Gibbs Free Energy 0.160430 Eh
Sum of electronic and zero-point Energies -2010.506869 Eh
Sum of electronic and thermal Energies -2010.488857 Eh
Sum of electronic and thermal Enthalpies -2010.487913 Eh
Sum of electronic and thermal Free Energies -2010.559665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6530 0.2092 -3.8237 4.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3571 -127.1831 -123.7373 -6.4514 -11.0385 3.6901

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