GENERAL INFO

Title: 000249005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22ClNO2
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: -1134.78542680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1840 -0.3809 -1.8004 2.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0324 -115.4074 -101.8588 -8.6944 3.0148 2.3319

JOB |

Energies

Energy Value Units
SCF Done: -1134.78545951 Eh
Zero-point correction 0.327760 Eh
Thermal correction to Energy 0.345646 Eh
Thermal correction to Enthalpy 0.346590 Eh
Thermal correction to Gibbs Free Energy 0.280686 Eh
Sum of electronic and zero-point Energies -1134.457699 Eh
Sum of electronic and thermal Energies -1134.439814 Eh
Sum of electronic and thermal Enthalpies -1134.438869 Eh
Sum of electronic and thermal Free Energies -1134.504773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0878 0.3426 1.9181 2.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9035 -113.4054 -101.9695 10.5712 -0.8826 -0.4759

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