GENERAL INFO

Title: 000205884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.488605759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2946 -3.0169 1.0704 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3322 -107.0671 -109.1209 14.9720 -1.2308 1.9038

JOB |

Energies

Energy Value Units
SCF Done: -768.488611488 Eh
Zero-point correction 0.344107 Eh
Thermal correction to Energy 0.361996 Eh
Thermal correction to Enthalpy 0.362940 Eh
Thermal correction to Gibbs Free Energy 0.295412 Eh
Sum of electronic and zero-point Energies -768.144505 Eh
Sum of electronic and thermal Energies -768.126616 Eh
Sum of electronic and thermal Enthalpies -768.125672 Eh
Sum of electronic and thermal Free Energies -768.193199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3054 3.1261 0.6532 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5937 -107.5806 -108.5702 14.3659 -0.8762 -2.2282

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