GENERAL INFO

Title: 000289789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO
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: -1015.56827964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3375 -3.2516 0.4775 3.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9962 -90.8349 -90.5065 -1.1881 4.9969 3.1546

JOB |

Energies

Energy Value Units
SCF Done: -1015.56820154 Eh
Zero-point correction 0.200907 Eh
Thermal correction to Energy 0.215475 Eh
Thermal correction to Enthalpy 0.216419 Eh
Thermal correction to Gibbs Free Energy 0.156262 Eh
Sum of electronic and zero-point Energies -1015.367294 Eh
Sum of electronic and thermal Energies -1015.352726 Eh
Sum of electronic and thermal Enthalpies -1015.351782 Eh
Sum of electronic and thermal Free Energies -1015.411940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 3.2070 -0.0788 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7810 -91.0960 -88.2800 2.1838 -4.2189 2.8625

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