GENERAL INFO

Title: 000295377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O
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: -1072.09736907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6113 2.0637 -0.1918 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9948 -99.6944 -99.6889 -5.6975 4.6512 -2.3352

JOB |

Energies

Energy Value Units
SCF Done: -1072.09736495 Eh
Zero-point correction 0.243850 Eh
Thermal correction to Energy 0.259549 Eh
Thermal correction to Enthalpy 0.260493 Eh
Thermal correction to Gibbs Free Energy 0.198325 Eh
Sum of electronic and zero-point Energies -1071.853515 Eh
Sum of electronic and thermal Energies -1071.837816 Eh
Sum of electronic and thermal Enthalpies -1071.836872 Eh
Sum of electronic and thermal Free Energies -1071.899040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 2.0790 -0.3309 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4935 -100.6191 -99.2189 -5.3631 5.3245 -2.4604

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