GENERAL INFO

Title: 000050634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32770
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: -843.648181825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9795 -3.2421 -0.4315 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4288 -112.8664 -117.6650 18.8865 4.9085 0.0330

JOB |

Energies

Energy Value Units
SCF Done: -843.648130686 Eh
Zero-point correction 0.348725 Eh
Thermal correction to Energy 0.366826 Eh
Thermal correction to Enthalpy 0.367770 Eh
Thermal correction to Gibbs Free Energy 0.300831 Eh
Sum of electronic and zero-point Energies -843.299406 Eh
Sum of electronic and thermal Energies -843.281305 Eh
Sum of electronic and thermal Enthalpies -843.280361 Eh
Sum of electronic and thermal Free Energies -843.347300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9838 3.2665 -0.0993 3.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6667 -113.1206 -117.6342 19.7362 -2.9286 0.3864

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