GENERAL INFO

Title: 000049921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -713.149057266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8283 0.5779 1.3282 2.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5954 -94.6487 -103.4577 -2.2348 5.8541 -0.4847

JOB |

Energies

Energy Value Units
SCF Done: -713.149084502 Eh
Zero-point correction 0.325965 Eh
Thermal correction to Energy 0.342902 Eh
Thermal correction to Enthalpy 0.343846 Eh
Thermal correction to Gibbs Free Energy 0.280535 Eh
Sum of electronic and zero-point Energies -712.823120 Eh
Sum of electronic and thermal Energies -712.806183 Eh
Sum of electronic and thermal Enthalpies -712.805239 Eh
Sum of electronic and thermal Free Energies -712.868550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8329 0.4701 -1.3631 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5080 -94.8258 -103.5692 2.6362 5.8512 -0.0363

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