GENERAL INFO

Title: 000048839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30087
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: -843.584011936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2357 0.4541 0.2437 2.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9936 -113.5461 -114.5887 -1.6560 4.6818 2.1162

JOB |

Energies

Energy Value Units
SCF Done: -843.584003767 Eh
Zero-point correction 0.349165 Eh
Thermal correction to Energy 0.366671 Eh
Thermal correction to Enthalpy 0.367615 Eh
Thermal correction to Gibbs Free Energy 0.303709 Eh
Sum of electronic and zero-point Energies -843.234839 Eh
Sum of electronic and thermal Energies -843.217333 Eh
Sum of electronic and thermal Enthalpies -843.216389 Eh
Sum of electronic and thermal Free Energies -843.280295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 0.4591 0.2798 2.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9671 -113.5630 -114.4565 -1.7781 4.6363 2.0815

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