GENERAL INFO

Title: 000220152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl3NO2
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: -2202.07662317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7215 -1.1977 -1.2936 4.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7926 -161.6279 -141.5383 9.1834 -5.0922 -6.1877

JOB |

Energies

Energy Value Units
SCF Done: -2202.07670073 Eh
Zero-point correction 0.262084 Eh
Thermal correction to Energy 0.283495 Eh
Thermal correction to Enthalpy 0.284439 Eh
Thermal correction to Gibbs Free Energy 0.208235 Eh
Sum of electronic and zero-point Energies -2201.814617 Eh
Sum of electronic and thermal Energies -2201.793206 Eh
Sum of electronic and thermal Enthalpies -2201.792262 Eh
Sum of electronic and thermal Free Energies -2201.868466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8135 1.0980 -1.0996 4.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5677 -163.6442 -139.9453 9.7149 6.2724 1.7467

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