GENERAL INFO

Title: 000206134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25ClN2O2
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: -1343.45355804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4744 1.3341 2.9216 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9791 -137.1653 -133.1702 8.9678 -0.2141 1.6791

JOB |

Energies

Energy Value Units
SCF Done: -1343.45343220 Eh
Zero-point correction 0.384479 Eh
Thermal correction to Energy 0.407656 Eh
Thermal correction to Enthalpy 0.408600 Eh
Thermal correction to Gibbs Free Energy 0.329584 Eh
Sum of electronic and zero-point Energies -1343.068954 Eh
Sum of electronic and thermal Energies -1343.045776 Eh
Sum of electronic and thermal Enthalpies -1343.044832 Eh
Sum of electronic and thermal Free Energies -1343.123848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7616 1.1662 -2.8334 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9469 -135.6327 -132.8446 -8.3996 -0.9855 -2.5058

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