GENERAL INFO

Title: 000207689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -843.632254675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4412 4.7174 0.9292 4.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7570 -113.1036 -117.8261 -2.8366 -8.0193 -2.9345

JOB |

Energies

Energy Value Units
SCF Done: -843.632247861 Eh
Zero-point correction 0.344739 Eh
Thermal correction to Energy 0.365875 Eh
Thermal correction to Enthalpy 0.366819 Eh
Thermal correction to Gibbs Free Energy 0.291914 Eh
Sum of electronic and zero-point Energies -843.287509 Eh
Sum of electronic and thermal Energies -843.266373 Eh
Sum of electronic and thermal Enthalpies -843.265428 Eh
Sum of electronic and thermal Free Energies -843.340333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6414 4.6842 0.9787 4.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6937 -113.6303 -117.4401 -2.1200 -8.6039 -2.9217

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