GENERAL INFO

Title: 000052222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34063
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: -843.632059967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0799 -4.0761 3.3147 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8000 -109.7222 -117.6512 1.7396 -1.2747 -1.0576

JOB |

Energies

Energy Value Units
SCF Done: -843.632020674 Eh
Zero-point correction 0.347808 Eh
Thermal correction to Energy 0.365769 Eh
Thermal correction to Enthalpy 0.366713 Eh
Thermal correction to Gibbs Free Energy 0.301035 Eh
Sum of electronic and zero-point Energies -843.284213 Eh
Sum of electronic and thermal Energies -843.266252 Eh
Sum of electronic and thermal Enthalpies -843.265308 Eh
Sum of electronic and thermal Free Energies -843.330985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 4.4296 2.8441 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7773 -109.6878 -117.4906 1.9286 1.9440 0.2944

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