GENERAL INFO

Title: 000260447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClN2O
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: -1075.67364642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5945 -1.6829 0.8454 2.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1061 -104.8020 -98.9273 6.7193 1.5409 1.0508

JOB |

Energies

Energy Value Units
SCF Done: -1075.67361382 Eh
Zero-point correction 0.314055 Eh
Thermal correction to Energy 0.330517 Eh
Thermal correction to Enthalpy 0.331461 Eh
Thermal correction to Gibbs Free Energy 0.267945 Eh
Sum of electronic and zero-point Energies -1075.359559 Eh
Sum of electronic and thermal Energies -1075.343097 Eh
Sum of electronic and thermal Enthalpies -1075.342153 Eh
Sum of electronic and thermal Free Energies -1075.405669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5763 1.6701 -0.9031 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7888 -105.0384 -99.0699 -7.3302 -1.0697 1.2182

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