GENERAL INFO

Title: 000262466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25ClN2O
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: -1154.18913778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9499 1.4038 0.3854 2.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9640 -122.5504 -111.8281 -1.4423 -3.9146 -2.3502

JOB |

Energies

Energy Value Units
SCF Done: -1154.18898731 Eh
Zero-point correction 0.366980 Eh
Thermal correction to Energy 0.386884 Eh
Thermal correction to Enthalpy 0.387828 Eh
Thermal correction to Gibbs Free Energy 0.312716 Eh
Sum of electronic and zero-point Energies -1153.822007 Eh
Sum of electronic and thermal Energies -1153.802103 Eh
Sum of electronic and thermal Enthalpies -1153.801159 Eh
Sum of electronic and thermal Free Energies -1153.876271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8851 1.4690 0.4540 2.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5547 -122.4696 -112.4232 -1.7766 -4.3446 -3.0417

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