GENERAL INFO

Title: 000278589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23ClN2O
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: -1114.93962018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 1.4869 0.0225 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7624 -115.8699 -105.2039 -2.1320 -3.7665 -1.6390

JOB |

Energies

Energy Value Units
SCF Done: -1114.93949936 Eh
Zero-point correction 0.339751 Eh
Thermal correction to Energy 0.358280 Eh
Thermal correction to Enthalpy 0.359224 Eh
Thermal correction to Gibbs Free Energy 0.289536 Eh
Sum of electronic and zero-point Energies -1114.599749 Eh
Sum of electronic and thermal Energies -1114.581220 Eh
Sum of electronic and thermal Enthalpies -1114.580275 Eh
Sum of electronic and thermal Free Energies -1114.649963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8562 1.5900 -0.0726 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4500 -116.2159 -105.3410 -3.0156 -3.8038 -1.1675

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