GENERAL INFO

Title: 000019264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1288.47365864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0718 -4.0614 0.7000 9.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1692 -124.0212 -113.2507 1.0856 12.4333 -2.5958

JOB |

Energies

Energy Value Units
SCF Done: -1288.47351648 Eh
Zero-point correction 0.384492 Eh
Thermal correction to Energy 0.405953 Eh
Thermal correction to Enthalpy 0.406897 Eh
Thermal correction to Gibbs Free Energy 0.333163 Eh
Sum of electronic and zero-point Energies -1288.089025 Eh
Sum of electronic and thermal Energies -1288.067564 Eh
Sum of electronic and thermal Enthalpies -1288.066620 Eh
Sum of electronic and thermal Free Energies -1288.140353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4530 -4.2626 3.7817 9.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2641 -120.2268 -115.3000 16.3481 3.4105 3.0176

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