GENERAL INFO

Title: 000237729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN2O
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: -1227.89302928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1750 1.0060 1.0133 1.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9607 -113.5872 -128.4492 -5.1899 -5.3963 -1.0297

JOB |

Energies

Energy Value Units
SCF Done: -1227.89297280 Eh
Zero-point correction 0.334760 Eh
Thermal correction to Energy 0.352998 Eh
Thermal correction to Enthalpy 0.353942 Eh
Thermal correction to Gibbs Free Energy 0.287356 Eh
Sum of electronic and zero-point Energies -1227.558213 Eh
Sum of electronic and thermal Energies -1227.539975 Eh
Sum of electronic and thermal Enthalpies -1227.539031 Eh
Sum of electronic and thermal Free Energies -1227.605617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 0.6506 -1.2744 1.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1722 -125.3133 -116.7652 -3.4238 7.6996 4.6677

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