GENERAL INFO

Title: 000026221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 1
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: -768.470067112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3471 -6.3282 -1.1276 6.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5348 -120.9699 -112.7374 18.3922 3.2537 -1.4346

JOB |

Energies

Energy Value Units
SCF Done: -768.470063584 Eh
Zero-point correction 0.339710 Eh
Thermal correction to Energy 0.359353 Eh
Thermal correction to Enthalpy 0.360298 Eh
Thermal correction to Gibbs Free Energy 0.289406 Eh
Sum of electronic and zero-point Energies -768.130354 Eh
Sum of electronic and thermal Energies -768.110710 Eh
Sum of electronic and thermal Enthalpies -768.109766 Eh
Sum of electronic and thermal Free Energies -768.180658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2678 -6.4439 0.0232 6.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3945 -120.9720 -112.4950 20.7609 -0.0614 -0.0986

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