GENERAL INFO

Title: 000050807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32675
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: -843.655409039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2651 3.5975 -2.1666 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5515 -113.4255 -117.5385 15.3640 -1.4387 0.3970

JOB |

Energies

Energy Value Units
SCF Done: -843.655437972 Eh
Zero-point correction 0.349210 Eh
Thermal correction to Energy 0.368206 Eh
Thermal correction to Enthalpy 0.369150 Eh
Thermal correction to Gibbs Free Energy 0.299367 Eh
Sum of electronic and zero-point Energies -843.306228 Eh
Sum of electronic and thermal Energies -843.287232 Eh
Sum of electronic and thermal Enthalpies -843.286288 Eh
Sum of electronic and thermal Free Energies -843.356071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2595 -3.8797 -1.6150 4.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9120 -113.8668 -117.2094 16.0848 -0.6372 -0.9533

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