GENERAL INFO

Title: 000210928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18ClNO2
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: -1132.34270493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -1.7836 -3.0016 3.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9225 -111.6073 -103.0396 0.8173 -0.1965 -5.8931

JOB |

Energies

Energy Value Units
SCF Done: -1132.34266348 Eh
Zero-point correction 0.280253 Eh
Thermal correction to Energy 0.297795 Eh
Thermal correction to Enthalpy 0.298739 Eh
Thermal correction to Gibbs Free Energy 0.231939 Eh
Sum of electronic and zero-point Energies -1132.062411 Eh
Sum of electronic and thermal Energies -1132.044868 Eh
Sum of electronic and thermal Enthalpies -1132.043924 Eh
Sum of electronic and thermal Free Energies -1132.110725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 3.3508 -0.6577 3.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4184 -110.4870 -101.6667 3.1377 0.0451 -5.7868

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