GENERAL INFO

Title: 000296090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO2
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: -1090.76120351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8818 3.6447 0.2580 6.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8482 -103.7919 -95.9460 -9.2117 -4.6482 -2.3836

JOB |

Energies

Energy Value Units
SCF Done: -1090.76117159 Eh
Zero-point correction 0.206775 Eh
Thermal correction to Energy 0.221992 Eh
Thermal correction to Enthalpy 0.222936 Eh
Thermal correction to Gibbs Free Energy 0.162743 Eh
Sum of electronic and zero-point Energies -1090.554396 Eh
Sum of electronic and thermal Energies -1090.539180 Eh
Sum of electronic and thermal Enthalpies -1090.538236 Eh
Sum of electronic and thermal Free Energies -1090.598429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5873 2.4240 -0.2977 6.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6194 -98.5342 -95.6163 -14.4385 -0.1229 -0.2814

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