GENERAL INFO

Title: 000293581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O
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: -1111.35347615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -2.3574 0.5772 2.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8705 -106.9461 -105.1131 7.5771 1.1826 -3.2563

JOB |

Energies

Energy Value Units
SCF Done: -1111.35346213 Eh
Zero-point correction 0.272296 Eh
Thermal correction to Energy 0.289289 Eh
Thermal correction to Enthalpy 0.290234 Eh
Thermal correction to Gibbs Free Energy 0.224377 Eh
Sum of electronic and zero-point Energies -1111.081166 Eh
Sum of electronic and thermal Energies -1111.064173 Eh
Sum of electronic and thermal Enthalpies -1111.063229 Eh
Sum of electronic and thermal Free Energies -1111.129085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4473 2.3076 0.6091 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8924 -105.2251 -105.0862 10.2241 -1.2134 2.8805

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